# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCP-MW
_database_code_depnum_ccdc_archive 'CCDC 1500138'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'lithium cobalt phosphate'
_chemical_name_common            'lithium cobalt phosphate'
_chemical_formula_moiety         'Co1 Li1 O4 P1'
_chemical_formula_structural     'Co1 Li1 O4 P1'
_chemical_formula_analytical     'Co1 Li1 O4 P1'
_chemical_formula_iupac          ?
_chemical_formula_sum            'Co1 Li1 O4 P1'
_chemical_formula_weight         160.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   10.1930(7)
_cell_length_b                   5.9188(4)
_cell_length_c                   4.6959(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     283.31(3)


_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             308

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                'sealed 0.5 mm capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     'fine powder, hexagonal platelets'
_pd_char_colour                  violet
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    6.394
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
'Cromer, D. T.; Liberman, D. A., Acta Crystallogr., Sect. A 1981, A37, (2), 267-268.'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               
;Technical University of Munich
Department of Chemistry 
Lichtenbergstr. 4 
85747 Garching 
Germany 
;
_pd_calibration_special_details  
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     0.70930
_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device       'X-ray powder diffractometer'
_diffrn_measurement_device_type  'Stoe STADI P'
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            'Dectris MYTHEN DCS 1K'

_pd_meas_scan_method             step
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        4469
_pd_meas_2theta_range_min        2.950
_pd_meas_2theta_range_max        69.970
_pd_meas_2theta_range_inc        0.015

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      
; ?
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '35 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0564
_pd_proc_ls_prof_wR_factor       0.0744
_pd_proc_ls_prof_wR_expected     0.0550

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.0380
_refine_ls_R_factor_all          0.0412
_refine_ls_wR_factor_all         0.0380
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0442
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        2.95
_pd_proc_2theta_range_max        69.97
_pd_proc_2theta_range_inc        0.015
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       LCP-MW_powder_data

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co 0.3505 0.9773 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li 0.0000 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0113 0.0062 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1037 0.0957 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0 0 0 Uiso 0.0139 4 1 d . . .
Co1 Co 0.2212(2) 0.25 0.5210(7) Uiso 0.0120(10) 4 1 d . . .
P1 P 0.4046(6) 0.25 0.0823(12) Uiso 0.0073(16) 4 1 d . . .
O1 O 0.4054(15) 0.25 0.766(2) Uiso 0.004(2) 4 1 d . . .
O2 O 0.0442(14) 0.25 0.292(2) Uiso 0.004(2) 4 1 d . . .
O3 O 0.3361(10) 0.0475(14) 0.2160(15) Uiso 0.004(2) 8 1 d . . .


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 2_554 2.162(9) ?
Li1 O1 . 4_455 2.162(9) ?
Li1 O2 . . 2.068(8) ?
Li1 O2 . 3_545 2.068(8) ?
Li1 O3 . 2_554 2.157(9) ?
Li1 O3 . 6_455 2.157(9) ?
Co1 O1 . . 2.201(14) ?
Co1 O2 . . 2.100(13) ?
Co1 O3 . . 2.205(9) ?
Co1 O3 . 2_555 2.069(9) ?
Co1 O3 . 7_555 2.205(9) ?
Co1 O3 . 8_555 2.069(9) ?
P1 O1 . 1_554 1.488(13) ?
P1 O2 . 4_555 1.540(15) ?
P1 O3 . . 1.523(9) ?
P1 O3 . 7_555 1.523(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li1 O1 2_554 . 4_455 180.0(5) ?
O1 Li1 O2 2_554 . . 90.6(3) ?
O1 Li1 O2 2_554 . 3_545 89.4(3) ?
O1 Li1 O3 2_554 . 2_554 85.5(4) ?
O1 Li1 O3 2_554 . 6_455 94.5(4) ?
O1 Li1 O2 4_455 . . 89.4(3) ?
O1 Li1 O2 4_455 . 3_545 90.6(3) ?
O1 Li1 O3 4_455 . 2_554 94.5(4) ?
O1 Li1 O3 4_455 . 6_455 85.5(4) ?
O2 Li1 O2 . . 3_545 180.0(5) ?
O2 Li1 O3 . . 2_554 109.6(4) ?
O2 Li1 O3 . . 6_455 70.4(4) ?
O2 Li1 O3 3_545 . 2_554 70.4(4) ?
O2 Li1 O3 3_545 . 6_455 109.6(4) ?
O3 Li1 O3 2_554 . 6_455 180.0(5) ?
O1 Co1 O2 . . . 179.3(5) ?
O1 Co1 O3 . . . 83.4(4) ?
O1 Co1 O3 . . 2_555 90.6(3) ?
O1 Co1 O3 . . 7_555 83.4(4) ?
O1 Co1 O3 . . 8_555 90.6(3) ?
O2 Co1 O3 . . . 97.1(4) ?
O2 Co1 O3 . . 2_555 89.1(3) ?
O2 Co1 O3 . . 7_555 97.1(4) ?
O2 Co1 O3 . . 8_555 89.1(3) ?
O3 Co1 O3 . . 2_555 88.5(3) ?
O3 Co1 O3 . . 7_555 65.9(3) ?
O3 Co1 O3 . . 8_555 154.2(3) ?
O3 Co1 O3 2_555 . 7_555 154.2(3) ?
O3 Co1 O3 2_555 . 8_555 116.7(4) ?
O3 Co1 O3 7_555 . 8_555 88.5(3) ?
O1 P1 O2 1_554 . 4_555 112.2(8) ?
O1 P1 O3 1_554 . . 114.5(5) ?
O1 P1 O3 1_554 . 7_555 114.5(5) ?
O2 P1 O3 4_555 . . 105.4(5) ?
O2 P1 O3 4_555 . 7_555 105.4(5) ?
O3 P1 O3 . . 7_555 103.8(6) ?
_exptl_crystal_colour            violet
_exptl_crystal_description       'hexagonal platelets'
_exptl_crystal_recrystallization_method 
'microwave-assisted solvothermal synthesis'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCP-MW-w
_database_code_depnum_ccdc_archive 'CCDC 1500139'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'lithium cobalt phosphate'
_chemical_name_common            'lithium cobalt phosphate'
_chemical_formula_moiety         'Co1 Li1 O4 P1'
_chemical_formula_structural     'Co1 Li1 O4 P1'
_chemical_formula_analytical     'Co1 Li1 O4 P1'
_chemical_formula_iupac          ?
_chemical_formula_sum            'Co1 Li1 O4 P1'
_chemical_formula_weight         160.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   10.1931(8)
_cell_length_b                   5.9195(5)
_cell_length_c                   4.6961(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     283.35(4)


_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.7704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             308

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                'sealed 0.5 mm capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     'fine powder, hexagonal platelets'
_pd_char_colour                  violet
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    6.414
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
'Cromer, D. T.; Liberman, D. A., Acta Crystallogr., Sect. A 1981, A37, (2), 267-268.'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               
; Technical University of Munich
 Department of Chemistry 
 Lichtenbergstr. 4 
 85747 Garching 
 Germany
;
_pd_calibration_special_details  
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     0.70930
_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device       'X-ray powder diffractometer'
_diffrn_measurement_device_type  'Stoe STADI P'
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            'Dectris MYTHEN DCS 1K'

_pd_meas_scan_method             step
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        4463
_pd_meas_2theta_range_min        3.001
_pd_meas_2theta_range_max        69.931
_pd_meas_2theta_range_inc        0.015

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      
; ?
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '35 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0633
_pd_proc_ls_prof_wR_factor       0.0856
_pd_proc_ls_prof_wR_expected     0.0557

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0358
_refine_ls_R_factor_all          0.0332
_refine_ls_wR_factor_all         0.0358
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0412
_refine_ls_shift/su_mean         0.0020
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        3.001
_pd_proc_2theta_range_max        69.931
_pd_proc_2theta_range_inc        0.015
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       LCP-MW-w_powder_data

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co 0.3505 0.9773 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li 0.0000 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0113 0.0062 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1037 0.0957 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?



#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0 0 0 Uiso 0.0139 4 1 d . . .
Co1 Co 0.2214(3) 0.25 0.5224(8) Uiso 0.0087(12) 4 1 d . . .
P1 P 0.4044(6) 0.25 0.0833(13) Uiso 0.0036(18) 4 1 d . . .
O1 O 0.4048(17) 0.25 0.770(3) Uiso 0.003(2) 4 1 d . . .
O2 O 0.0444(16) 0.25 0.294(3) Uiso 0.003(2) 4 1 d . . .
O3 O 0.3365(11) 0.0485(16) 0.2160(17) Uiso 0.003(2) 8 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 2_554 2.178(11) ?
Li1 O1 . 4_455 2.178(11) ?
Li1 O2 . . 2.073(9) ?
Li1 O2 . 3_545 2.073(9) ?
Li1 O3 . 2_554 2.154(10) ?
Li1 O3 . 6_455 2.154(10) ?
Co1 O1 . . 2.202(16) ?
Co1 O2 . . 2.099(15) ?
Co1 O3 . . 2.206(10) ?
Co1 O3 . 2_555 2.073(10) ?
Co1 O3 . 7_555 2.206(10) ?
Co1 O3 . 8_555 2.073(10) ?
P1 O1 . 1_554 1.470(15) ?
P1 O2 . 4_555 1.540(17) ?
P1 O3 . . 1.514(11) ?
P1 O3 . 7_555 1.514(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li1 O1 2_554 . 4_455 180.0(5) ?
O1 Li1 O2 2_554 . . 90.0(4) ?
O1 Li1 O2 2_554 . 3_545 90.0(4) ?
O1 Li1 O3 2_554 . 2_554 85.7(5) ?
O1 Li1 O3 2_554 . 6_455 94.3(5) ?
O1 Li1 O2 4_455 . . 90.0(4) ?
O1 Li1 O2 4_455 . 3_545 90.0(4) ?
O1 Li1 O3 4_455 . 2_554 94.3(5) ?
O1 Li1 O3 4_455 . 6_455 85.7(5) ?
O2 Li1 O2 . . 3_545 180.0(5) ?
O2 Li1 O3 . . 2_554 109.8(5) ?
O2 Li1 O3 . . 6_455 70.2(5) ?
O2 Li1 O3 3_545 . 2_554 70.2(5) ?
O2 Li1 O3 3_545 . 6_455 109.8(5) ?
O3 Li1 O3 2_554 . 6_455 180.0(5) ?
O1 Co1 O2 . . . 178.8(6) ?
O1 Co1 O3 . . . 83.9(4) ?
O1 Co1 O3 . . 2_555 90.6(4) ?
O1 Co1 O3 . . 7_555 83.9(4) ?
O1 Co1 O3 . . 8_555 90.6(4) ?
O2 Co1 O3 . . . 97.1(4) ?
O2 Co1 O3 . . 2_555 88.8(4) ?
O2 Co1 O3 . . 7_555 97.1(4) ?
O2 Co1 O3 . . 8_555 88.8(4) ?
O3 Co1 O3 . . 2_555 88.6(4) ?
O3 Co1 O3 . . 7_555 65.5(4) ?
O3 Co1 O3 . . 8_555 153.9(4) ?
O3 Co1 O3 2_555 . 7_555 153.9(4) ?
O3 Co1 O3 2_555 . 8_555 116.9(4) ?
O3 Co1 O3 7_555 . 8_555 88.6(4) ?
O1 P1 O2 1_554 . 4_555 111.8(9) ?
O1 P1 O3 1_554 . . 114.4(5) ?
O1 P1 O3 1_554 . 7_555 114.4(5) ?
O2 P1 O3 4_555 . . 105.6(6) ?
O2 P1 O3 4_555 . 7_555 105.6(6) ?
O3 P1 O3 . . 7_555 104.0(6) ?
_exptl_crystal_colour            violet
_exptl_crystal_description       'hexagonal platelets'
_exptl_crystal_recrystallization_method 
'microwave-assisted solvothermal synthesis and intensive washing'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCP-MW-T
_database_code_depnum_ccdc_archive 'CCDC 1500140'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'lithium cobalt phosphate'
_chemical_name_common            'lithium cobalt phosphate'
_chemical_formula_moiety         'Co1 Li1 O4 P1'
_chemical_formula_structural     'Co1 Li1 O4 P1'
_chemical_formula_analytical     'Co1 Li1 O4 P1'
_chemical_formula_iupac          ?
_chemical_formula_sum            'Co1 Li1 O4 P1'
_chemical_formula_weight         160.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   10.1852(9)
_cell_length_b                   5.9114(5)
_cell_length_c                   4.6913(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     282.46(4)


_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.7823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             216

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                'sealed 0.5 mm capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     'fine powder, hexagonal platelets'
_pd_char_colour                  violet
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    6.414
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
'Cromer, D. T.; Liberman, D. A., Acta Crystallogr., Sect. A 1981, A37, (2), 267-268.'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_pd_instr_location               
; Technical University of Munich
 Department of Chemistry 
 Lichtenbergstr. 4 
 85747 Garching 
 Germany 
;
_pd_calibration_special_details  
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     0.70930
_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device       'X-ray powder diffractometer'
_diffrn_measurement_device_type  'Stoe STADI P'
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            'Dectris MYTHEN DCS 1K'

_pd_meas_scan_method             step
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        4469
_pd_meas_2theta_range_min        2.950
_pd_meas_2theta_range_max        69.970
_pd_meas_2theta_range_inc        0.015

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details      
; ?
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '35 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.0752
_pd_proc_ls_prof_wR_factor       0.0996
_pd_proc_ls_prof_wR_expected     0.0549

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_gt          0.0362
_refine_ls_R_factor_all          0.0345
_refine_ls_wR_factor_all         0.0362
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0421
_refine_ls_shift/su_mean         0.0011
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        2.95
_pd_proc_2theta_range_max        69.97
_pd_proc_2theta_range_inc        0.015
_pd_proc_wavelength              ?

_pd_block_diffractogram_id       LCP-MW-T_powder_data

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co 0.3505 0.9773 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li 0.0000 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0113 0.0062 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1037 0.0957 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?



#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0 0 0 Uiso 0.0139 4 1 d . . .
Co1 Co 0.2212(3) 0.25 0.5202(9) Uiso 0.0085(12) 4 1 d . . .
P1 P 0.4047(7) 0.25 0.0827(14) Uiso 0.007(2) 4 1 d . . .
O1 O 0.4052(18) 0.25 0.758(3) Uiso 0.006(2) 4 1 d . . .
O2 O 0.0436(16) 0.25 0.295(3) Uiso 0.002(2) 4 1 d . . .
O3 O 0.3341(12) 0.0465(17) 0.2147(18) Uiso 0.004(2) 8 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 2_554 2.141(12) ?
Li1 O1 . 4_455 2.141(12) ?
Li1 O2 . . 2.074(9) ?
Li1 O2 . 3_545 2.074(9) ?
Li1 O3 . 2_554 2.173(11) ?
Li1 O3 . 6_455 2.173(11) ?
Co1 O1 . . 2.181(18) ?
Co1 O2 . . 2.093(16) ?
Co1 O3 . . 2.196(11) ?
Co1 O3 . 2_555 2.055(10) ?
Co1 O3 . 7_555 2.196(11) ?
Co1 O3 . 8_555 2.055(10) ?
P1 O1 . 1_554 1.523(16) ?
P1 O2 . 4_555 1.527(18) ?
P1 O3 . . 1.532(11) ?
P1 O3 . 7_555 1.532(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li1 O1 2_554 . 4_455 180.0(5) ?
O1 Li1 O2 2_554 . . 91.0(4) ?
O1 Li1 O2 2_554 . 3_545 89.0(4) ?
O1 Li1 O3 2_554 . 2_554 84.9(5) ?
O1 Li1 O3 2_554 . 6_455 95.1(5) ?
O1 Li1 O2 4_455 . . 89.0(4) ?
O1 Li1 O2 4_455 . 3_545 91.0(4) ?
O1 Li1 O3 4_455 . 2_554 95.1(5) ?
O1 Li1 O3 4_455 . 6_455 84.9(5) ?
O2 Li1 O2 . . 3_545 180.0(5) ?
O2 Li1 O3 . . 2_554 109.6(5) ?
O2 Li1 O3 . . 6_455 70.4(5) ?
O2 Li1 O3 3_545 . 2_554 70.4(5) ?
O2 Li1 O3 3_545 . 6_455 109.6(5) ?
O3 Li1 O3 2_554 . 6_455 180.0(5) ?
O1 Co1 O2 . . . 179.4(6) ?
O1 Co1 O3 . . . 83.4(5) ?
O1 Co1 O3 . . 2_555 90.5(4) ?
O1 Co1 O3 . . 7_555 83.4(5) ?
O1 Co1 O3 . . 8_555 90.5(4) ?
O2 Co1 O3 . . . 97.1(5) ?
O2 Co1 O3 . . 2_555 89.2(4) ?
O2 Co1 O3 . . 7_555 97.1(5) ?
O2 Co1 O3 . . 8_555 89.2(4) ?
O3 Co1 O3 . . 2_555 88.1(4) ?
O3 Co1 O3 . . 7_555 66.4(4) ?
O3 Co1 O3 . . 8_555 154.2(4) ?
O3 Co1 O3 2_555 . 7_555 154.2(4) ?
O3 Co1 O3 2_555 . 8_555 117.1(4) ?
O3 Co1 O3 7_555 . 8_555 88.1(4) ?
O1 P1 O2 1_554 . 4_555 111.8(10) ?
O1 P1 O3 1_554 . . 113.9(6) ?
O1 P1 O3 1_554 . 7_555 113.9(6) ?
O2 P1 O3 4_555 . . 106.5(6) ?
O2 P1 O3 4_555 . 7_555 106.5(6) ?
O3 P1 O3 . . 7_555 103.5(7) ?

#===END




_exptl_crystal_colour            violet
_exptl_crystal_recrystallization_method 
'powder obtained after TGA/DSC measurement (Ar, 900 °C)'
