# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_BaFe2P2O8
_database_code_depnum_ccdc_archive 'CCDC 1942484'
loop_
_audit_author_name
_audit_author_address
'LECLERCQ Bastien MENTRE Olivier'
;CNRS UCCS 
France
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        Alpha-BaFe2P2O8
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba1 Fe2 P2 O8'
_chemical_compound_source        ? # for minerals and 
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         438.968
_exptl_crystal_colour            Grey
_refine_ls_extinction_coef       13.884
_refine_ls_R_factor_all          6.629
_diffrn_ambient_temperature      300

# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -0.61300 2.28200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
0.30100 0.84500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490
0.09000 0.09500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
x-y,-y,-z+2/3
-x,-x+y,-z+1/3

_cell_length_a                   5.114124(14)
_cell_length_b                   5.114124(14)
_cell_length_c                   25.11130(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     568.777(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    13.884
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  PSD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        22502
_pd_meas_2theta_range_min        2.10800
_pd_meas_2theta_range_max        92.11200
_pd_meas_2theta_range_inc        0.003998

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.9280
_pd_proc_ls_prof_wR_factor       4.4922
_pd_proc_ls_prof_wR_expected     0.3979
_refine_ls_goodness_of_fit_all   118

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       16.0152
_pd_proc_ls_prof_cwR_factor      13.9619
_pd_proc_ls_prof_cwR_expected    1.2365


#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            127.4895
_pd_proc_ls_prof_echi2           133.8818

#  Items related to LS refinement

_refine_ls_R_I_factor            6.6288
_refine_ls_number_reflns         1514
_refine_ls_number_parameters     29
_refine_ls_number_restraints     10

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1100
_pd_proc_2theta_range_max        92.1140
_pd_proc_2theta_range_inc        0.003998
_pd_proc_wavelength              0.824899

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ba1 0.04080(15) 0.00000 0.33333 0.00291(8) 1.00000 Uiso Ba
Fe1 0.6849(6) 0.2596(5) 0.21819(7) 0.0274(6) 1.00000 Uiso Fe
P1 0.6547(7) 0.3408(6) 0.08844(9) 0.0519(9) 1.00000 Uiso P
O1 0.7176(11) 0.4602(10) 0.14559(12) 0.0550(14) 1.00000 Uiso O
O2 0.8988(9) 0.5303(10) 0.05088(18) 0.0550(14) 1.00000 Uiso O
O3 0.5843(11) 0.0073(7) 0.08565(18) 0.0550(14) 1.00000 Uiso O
O4 0.3471(8) 0.3197(11) 0.07184(18) 0.0550(14) 1.00000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.



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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# 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_BaMn2P2O8
_database_code_depnum_ccdc_archive 'CCDC 1942500'
loop_
_audit_author_name
_audit_author_address
'LECLERCQ Bastien MENTRE Olivier'
;CNRS UCCS
France
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic

# 5. CHEMICAL DATA

_chemical_name_systematic        
; Alpha-BaMn2P2O8 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'Ba1 Mn2 P2 O8'
_chemical_formula_weight         437.15
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron # include if applicable
? ? ? ? ? ?

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z

_cell_length_a                   9.09710(4)
_cell_length_b                   5.18068(2)
_cell_length_c                   24.98384(12)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.4107(2)
_cell_angle_gamma                90.000
_cell_volume                     1177.437(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    300

_cell_special_details            
; ?
;

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane

_pd_spec_size_equat              ? # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions


# The following three fields describe the preparation of the specimen.   
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device_type  'PSD detector; Mythen-2 Si'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength     0.824899
_diffrn_radiation_monochromator  ?

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        ?
_pd_meas_2theta_range_max        ?
_pd_meas_2theta_range_inc        ?

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?


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

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

_pd_proc_ls_prof_R_factor        ?
_pd_proc_ls_prof_wR_factor       ?
_pd_proc_ls_prof_wR_expected     ?
_refine_ls_R_I_factor            ?
_refine_ls_R_Fsqd_factor         ?
_refine_ls_R_factor_all          10.9

_refine_special_details          
; ?
;

_refine_ls_matrix_type           ?
_refine_ls_weighting_scheme      
? # options are 'sigma' (based on measured su's)
# or 'calc' (calculated weights)
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   236

_refine_ls_restrained_S_all      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        ?
_pd_proc_2theta_range_max        ?
_pd_proc_2theta_range_inc        ?
_pd_proc_wavelength              ?

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol

Ba1_1 0.0218 0.0520 0.3336 1.000 4 c Uiso 0.02120 Ba
Ba1_2 0.0000 0.0494 0.0000 1.000 2 a Uiso 0.03972 Ba
Mn1_1 -0.2801 0.0592 0.2186 1.000 4 c Uiso 0.00309 Mn
Mn1_2 -0.1185 -0.4499 0.1120 1.000 4 c Uiso 0.00309 Mn
Mn1_3 0.1616 -0.3238 0.5545 1.000 4 c Uiso 0.00309 Mn
P1_1 0.1586 0.5784 0.0884 1.000 4 c Uiso 0.04073 P
O1_1 0.1077 0.5557 0.1470 1.000 4 c Uiso 0.05450 O
O2_1 0.1850 0.8597 0.0746 1.000 4 c Uiso 0.05450 O
O3_1 0.3012 0.4227 0.0822 1.000 4 c Uiso 0.05450 O
O4_1 0.0393 0.4632 0.0521 1.000 4 c Uiso 0.05450 O
P1_2 -0.1448 -0.4695 0.2486 1.000 4 c Uiso 0.01478 P
O1_2 -0.2075 -0.5381 0.1928 1.000 4 c Uiso 0.00414 O
O2_2 -0.2258 -0.6324 0.2900 1.000 4 c Uiso 0.00414 O
O3_2 0.0206 -0.5350 0.2509 1.000 4 c Uiso 0.00414 O
O4_2 -0.1628 -0.1895 0.2599 1.000 4 c Uiso 0.00414 O
P1_3 0.3353 0.0943 0.5804 1.000 4 c Uiso 0.00120 P
O1_3 0.3492 -0.0100 0.5238 1.000 4 c Uiso 0.04146 O
O2_3 0.4713 0.0214 0.6133 1.000 4 c Uiso 0.04146 O
O3_3 0.3143 0.3870 0.5805 1.000 4 c Uiso 0.04146 O
O4_3 0.1987 -0.0271 0.6069 1.000 4 c Uiso 0.04146 O

# Note: if the displacement parameters were refined anisotropically 
# the U matrices should be given as for single-crystal studies.

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?

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


# 10. MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 
_exptl_crystal_colour            'Light Pink'
