# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014



#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'F1 Li2 Mg1 O4 P1'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'F1 Li2 Mg1 O4 P1'
_chemical_formula_weight                 152.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P n m a'
_symmetry_space_group_name_Hall          '-P 2ac 2n'
_symmetry_Int_Tables_number              62

loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_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                           10.5773(8)
_cell_length_b                           6.2378(5)
_cell_length_c                           10.9297(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             721.13(10)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    8

_cell_measurement_reflns_used            5791
_cell_measurement_theta_min              2.68
_cell_measurement_theta_max              27.9
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.802
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     592

_exptl_absorpt_coefficient_mu            0.844
_exptl_crystal_description               needle
_exptl_crystal_size_max                  0.444
_exptl_crystal_size_mid                  0.151
_exptl_crystal_size_min                  0.146
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    colorless
_exptl_absorpt_correction_type           Gaussian
_exptl_absorpt_process_details
 'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min          0.7275
_exptl_absorpt_correction_T_max          0.8763

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Smart Apex Bruker'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    5791
_diffrn_reflns_theta_min                 2.68
_diffrn_reflns_theta_max                 27.9
_diffrn_reflns_theta_full                27.9
_diffrn_measured_fraction_theta_max      0.98
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0596
_diffrn_reflns_av_sigmaI/netI            0.0316
_diffrn_reflns_limit_h_min               -12
_diffrn_reflns_limit_h_max               13
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -14
_diffrn_reflns_limit_l_max               14
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     841
_reflns_number_gt                        841
_reflns_threshold_expression             'I>0σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0230
_refine_ls_wR_factor_gt                  0.0583
_refine_ls_R_factor_all                  0.0230
_refine_ls_wR_factor_ref                 0.0583
_refine_ls_goodness_of_fit_ref           1.19
_refine_ls_goodness_of_fit_gt            1.19
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 841
_refine_ls_number_parameters             102
_refine_ls_number_restraints             0
_refine_ls_number_constraints            13
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0012959999I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0011
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 0.25
_refine_diff_density_min                 -0.24
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               2300(400)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 F   0.0171  0.0103
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Li -0.0003  0.0001
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg  0.0486  0.0363
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P   0.1023  0.0942
 '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_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Li1 Li 0.2397(2) 0.0031(4) 0.3311(3) Uani 0.0327(9) 8 1 d . . .
  Li2 Li 0.2682(3) 0.25 0.5832(2) Uani 0.0140(8) 4 1 d . . .
  Li3 Li 0.5304(2) 0.25 0.2249(2) Uani 0.0151(6) 4 0.916(3) d . . .
  Mg3 Mg 0.5304(2) 0.25 0.2249(2) Uani 0.0151(6) 4 0.084(3) d . . .
  Mg1 Mg 0 0 0 Uani 0.00927(17) 4 1 d . . .
  Mg22 Mg 0 0 0.5 Uani 0.00705(18) 4 0.916(3) d . . .
  Li22 Li 0 0 0.5 Uani 0.00705(18) 4 0.084(3) d . . .
  P1 P 0.02405(4) 0.25 0.74436(3) Uani 0.00850(13) 4 1 d . . .
  P2 P 0.24429(3) 0.25 0.07838(3) Uani 0.00781(13) 4 1 d . . .
  O1 O 0.18834(7) 0.04841(12) 0.01742(7) Uani 0.0122(2) 8 1 d . . .
  O2 O 0.22005(11) 0.25 0.21616(10) Uani 0.0146(3) 4 1 d . . .
  O3 O 0.16911(12) 0.25 0.74264(9) Uani 0.0169(3) 4 1 d . . .
  O4 O 0.38680(10) 0.25 0.05221(9) Uani 0.0119(3) 4 1 d . . .
  O5 O 0.47738(10) 0.25 0.62237(9) Uani 0.0102(3) 4 1 d . . .
  O6 O 0.03073(7) 0.55180(12) 0.31982(7) Uani 0.0134(2) 8 1 d . . .
  F1 F 0.12231(9) 0.25 0.47681(8) Uani 0.0141(2) 4 1 d . . .
  F2 F 0.45638(9) 0.25 0.38653(8) Uani 0.0142(3) 4 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 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_555 2.198(3) ?
  Li1 O2 . . 1.998(3) ?
  Li1 O3 . 2_554 2.088(3) ?
  Li1 O6 . 7_555 2.240(3) ?
  Li2 O1 . 2_555 2.0477(14) ?
  Li2 O1 . 8_555 2.0477(14) ?
  Li2 O3 . . 2.033(3) ?
  Li2 O5 . . 2.253(3) ?
  Li2 F1 . . 1.932(3) ?
  Li3 Mg3 . . 0 ?
  Li3 O2 . 4_555 2.107(3) ?
  Li3 O4 . . 2.423(3) ?
  Li3 O6 . 4_555 1.9449(10) ?
  Li3 O6 . 6_555 1.9449(10) ?
  Li3 F1 . 4_555 2.409(2) ?
  Li3 F2 . . 1.932(2) ?
  Mg3 O2 . 4_555 2.107(3) ?
  Mg3 O4 . . 2.423(3) ?
  Mg3 O6 . 4_555 1.9449(10) ?
  Mg3 O6 . 6_555 1.9449(10) ?
  Mg3 F1 . 4_555 2.409(2) ?
  Mg3 F2 . . 1.932(2) ?
  Mg1 O1 . . 2.0239(8) ?
  Mg1 O1 . 5_555 2.0239(8) ?
  Mg1 O5 . 2_554 2.0683(7) ?
  Mg1 O5 . 4_455 2.0683(7) ?
  Mg1 F2 . 2_554 2.0452(6) ?
  Mg1 F2 . 4_455 2.0452(6) ?
  Mg22 Li22 . . 0 ?
  Mg22 O4 . 2_555 2.0472(7) ?
  Mg22 O4 . 4_455 2.0472(7) ?
  Mg22 O6 . 3_546 2.0220(8) ?
  Mg22 O6 . 7_555 2.0220(8) ?
  Mg22 F1 . . 2.0420(6) ?
  Mg22 F1 . 3_546 2.0420(6) ?
  Li22 O4 . 2_555 2.0472(7) ?
  Li22 O4 . 4_455 2.0472(7) ?
  Li22 O6 . 3_546 2.0220(8) ?
  Li22 O6 . 7_555 2.0220(8) ?
  Li22 F1 . . 2.0420(6) ?
  Li22 F1 . 3_546 2.0420(6) ?
  P1 O3 . . 1.5345(14) ?
  P1 O5 . 4_456 1.5380(11) ?
  P1 O6 . 3_546 1.5350(8) ?
  P1 O6 . 5_566 1.5350(8) ?
  P2 O1 . . 1.5412(8) ?
  P2 O1 . 7_555 1.5412(8) ?
  P2 O2 . . 1.5275(12) ?
  P2 O4 . . 1.5343(11) ?
  O1 O4 . . 2.4764(12) ?
  O5 O6 . 2_565 2.4886(12) ?
  O5 O6 . 8_545 2.4886(12) ?
  O6 O6 . 7_565 2.4727(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
  O3 P1 O5 . . 4_456 109.42(6) ?
  O3 P1 O6 . . 3_546 111.83(4) ?
  O3 P1 O6 . . 5_566 111.83(4) ?
  O5 P1 O6 4_456 . 3_546 108.16(4) ?
  O5 P1 O6 4_456 . 5_566 108.16(4) ?
  O6 P1 O6 3_546 . 5_566 107.30(4) ?
  O1 P2 O1 . . 7_555 109.35(4) ?
  O1 P2 O2 . . . 111.21(4) ?
  O1 P2 O4 . . . 107.26(4) ?
  O1 P2 O2 7_555 . . 111.21(4) ?
  O1 P2 O4 7_555 . . 107.26(4) ?
  O2 P2 O4 . . . 110.40(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST


