LMucko/crystallography-open-database huggingface dataset:
Rietveld refinement of the crystal structure of Pb5CrO8 from neutron powder diffraction data
Armel Le Bail; Personal communication to COD  (2017) –; doi:

data_3500065
_publ_section_title
;
 Rietveld refinement of the crystal structure of Pb5CrO8 from neutron
 powder diffraction data
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2017
_chemical_compound_source
;
Solid state synthesis
;
_chemical_formula_sum            'Cr O8 Pb5'
_chemical_formula_weight         1215.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.9883(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   14.83490(19)
_cell_length_b                   11.71072(16)
_cell_length_c                   11.61249(16)
_cell_measurement_temperature    295
_cell_special_details
; 
superstructure with a x 2
;
_cell_volume                     2017.11(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59380
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B - ILL - Grenoble, France'
_exptl_crystal_density_diffrn    8.008
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        160.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3201
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        160.0407
_pd_proc_2theta_range_min        0.0407
_pd_proc_ls_prof_R_factor        2.9123
_pd_proc_ls_prof_wR_expected     1.6007
_pd_proc_ls_prof_wR_factor       3.8829
_pd_proc_wavelength              1.593800
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.8622
_cod_data_source_file            Pb5CrO8-neutrons.cif
_cod_data_source_block           Pb5CrO8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3500065
_pd_proc_ls_prof_cr_factor       6.5773
_pd_proc_ls_prof_cwr_factor      7.6635
_pd_proc_ls_prof_cwr_expected    3.1593
_pd_proc_ls_prof_chi2            5.8841
_pd_proc_ls_prof_echi2           5.8841
Crystal structure of the sodium ion conductor alpha-Na7Fe3(P2O7)4: evidence for a long-range ordering of the Na+ ions
Masquelier, C; d Yvoire, F.; Rodier, N.; Journal of Solid State Chemistry 95 (1991) 156–167; doi:10.1016/0022-4596(91)90385-U

data_1545022
_publ_section_title
;
 Crystal structure of the sodium ion conductor alpha-Na7Fe3(P2O7)4:
 evidence for a long-range ordering of the Na+ ions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              156
_journal_page_last               167
_journal_paper_doi               10.1016/0022-4596(91)90385-U
_journal_volume                  95
_journal_year                    1991
_chemical_formula_sum            'Fe3 Na7 O28 P8'
_chemical_formula_weight         1024.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 93.33(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.506(3)
_cell_length_b                   8.333(2)
_cell_length_c                   27.732(5)
_cell_volume                     2193.0(10)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    2.805
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_F_000             1996
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3180
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.042
_cod_data_source_file            JSSC-1991-95-156-167-1.cif
_cod_data_source_block           Na7Fe3(P2O7)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/0022-4596(91)90385-U' was changed to
'10.1016/0022-4596(91)90385-U'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        2193(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Na7 Fe3 O28 P8'
_cod_database_code               1545022
Crystal structure of the sodium ion conductor alpha-Na7Fe3(P2O7)4: evidence for a long-range ordering of the Na+ ions
Masquelier, C; d Yvoire, F.; Rodier, N.; Journal of Solid State Chemistry 95 (1991) 156–167; doi:10.1016/0022-4596(91)90385-U

data_1545023
_publ_section_title
;
 Crystal structure of the sodium ion conductor alpha-Na7Fe3(P2O7)4:
 evidence for a long-range ordering of the Na+ ions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              156
_journal_page_last               167
_journal_paper_doi               10.1016/0022-4596(91)90385-U
_journal_volume                  95
_journal_year                    1991
_chemical_formula_sum            'Fe3 Na7 O28 P8'
_chemical_formula_weight         1024.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 111.88(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   28.519(3)
_cell_length_b                   8.333(2)
_cell_length_c                   29.834(5)
_cell_volume                     6579(2)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    2.805
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_F_000             5988
_refine_ls_number_parameters     624
_refine_ls_number_reflns         4373
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            JSSC-1991-95-156-167-2.cif
_cod_data_source_block           Na7Fe3(P2O7)4-superstructure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/0022-4596(91)90385-U' was changed to
'10.1016/0022-4596(91)90385-U'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        6579(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Na7 Fe3 O28 P8'
_cod_database_code               1545023
Polymorphisme et structure cristalline du monophosphate de sodium et barium
Launay, S.; Mahe, P.; Quarton, M.; Materials Research Bulletin 27 (1992) 1347–1353; doi:10.1016/0025-5408(92)90100-E

data_1545024
_publ_section_title
;
 Polymorphisme et structure cristalline du monophosphate de sodium et
 barium
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1347
_journal_page_last               1353
_journal_paper_doi               10.1016/0025-5408(92)90100-E
_journal_volume                  27
_journal_year                    1992
_chemical_formula_sum            'Ba Na O4 P'
_chemical_formula_weight         255.288
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   5.617(1)
_cell_length_b                   5.617(1)
_cell_length_c                   7.260(1)
_cell_volume                     198.37(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    10.35
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_F_000             228
_refine_ls_number_parameters     21
_refine_ls_number_reflns         503
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Mat-Res-Bull-1992-27-1347-1353.cif
_cod_data_source_block           NaBaPO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/0025-5408(92)90100-E' was changed to
'10.1016/0025-5408(92)90100-E'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        198.37(9)
_cod_database_code               1545024
Order and disorder of vanadyl chains: crystal structures of Vanadyl difydrogen arsenate (VO(H2AsO4)2) and the lithium derivative Li4VO(AsO4)2
Aranda, Miguel A. G.; Attfield, J. Paul; Bruque, Sebastian; Martinez-Lara, Maria; Inorganic Chemistry 31 (1992) 1045–1049; doi:10.1021/ic00032a023

data_4345023
_publ_section_title
;
 Order and disorder of vanadyl chains: crystal structures of Vanadyl
 difydrogen arsenate (VO(H2AsO4)2) and the lithium derivative Li4VO(AsO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1045
_journal_page_last               1049
_journal_paper_doi               10.1021/ic00032a023
_journal_volume                  31
_journal_year                    1992
_chemical_formula_sum            'As2 H4 O9 V'
_chemical_formula_weight         348.811
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.1305(1)
_cell_length_b                   9.1305(1)
_cell_length_c                   8.1318(2)
_cell_volume                     677.92(2)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    23.496
_exptl_crystal_density_diffrn    3.457
_exptl_crystal_F_000             676
_pd_proc_ls_prof_R_factor        0.071
_pd_proc_ls_prof_wR_factor       0.0101
_refine_ls_number_parameters     26
_refine_ls_number_reflns         345
_refine_ls_R_Fsqd_factor         0.055
_cod_data_source_file            Inorg.-Chem-1992-31-1045-1049-1.cif
_cod_data_source_block           VO(H2AsO4)2
_cod_original_formula_sum        'H4 As2 O9 V'
_cod_database_code               4345023
Order and disorder of vanadyl chains: crystal structures of Vanadyl difydrogen arsenate (VO(H2AsO4)2) and the lithium derivative Li4VO(AsO4)2
Aranda, Miguel A. G.; Attfield, J. Paul; Bruque, Sebastian; Martinez-Lara, Maria; Inorganic Chemistry 31 (1992) 1045–1049; doi:10.1021/ic00032a023

data_4345024
_publ_section_title
;
 Order and disorder of vanadyl chains: crystal structures of Vanadyl
 difydrogen arsenate (VO(H2AsO4)2) and the lithium derivative Li4VO(AsO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1045
_journal_page_last               1049
_journal_paper_doi               10.1021/ic00032a023
_journal_volume                  31
_journal_year                    1992
_chemical_formula_sum            'As2 Li4 O9 V'
_chemical_formula_weight         372.543
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.0293(2)
_cell_length_b                   9.0293(2)
_cell_length_c                   9.0053(4)
_cell_volume                     734.19(4)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    21.705
_exptl_crystal_density_diffrn    3.370
_exptl_crystal_F_000             692
_pd_proc_ls_prof_R_factor        0.104
_pd_proc_ls_prof_wR_factor       0.138
_refine_ls_number_parameters     32
_refine_ls_number_reflns         557
_refine_ls_R_Fsqd_factor         0.093
_cod_data_source_file            Inorg.-Chem-1992-31-1045-1049-2.cif
_cod_data_source_block           Li4VO(AsO4)2
_cod_original_cell_volume        734.19(5)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4345024
Hydrogen site analysis of hydrous ringwoodite in mantle transition zone by pulsed neutron diffraction
Purevjav, N.; Okuchi, T.; Tomioka, N.; Abe, J.; Harjo, S.; Geophysical Research Letters 41 (2014) 6718–6724; doi:

data_1545032
_publ_section_title
;
 Hydrogen site analysis of hydrous ringwoodite in mantle transition zone
 by pulsed neutron diffraction
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              6718
_journal_page_last               6724
_journal_volume                  41
_journal_year                    2014
_chemical_formula_sum            'D0.34 Fe0.17 Mg1.72 O4 Si0.97'
_chemical_name_common            'hydrous ringwoodite'
_chemical_name_mineral           'hydrous ringwoodite'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.09657(14)
_cell_length_b                   8.09657(14)
_cell_length_c                   8.09657(14)
_cell_volume                     530.766(16)
_cod_data_source_file            Mg2SiO4-gamma-hydrous.cif
_cod_data_source_block           hydrous_ringwoodite
_cod_original_formula_sum        'Mg1.72 Fe0.17 Si0.97 D0.34 O4'
_cod_database_code               1545032
Quantitative analysis of hydrogen sites and occupancy in deep mantle hydrous wadsleyite using single crystal neutron diffraction : Sample at 295 K
Purevjav, N.; Okuchi, T.; Tomioka, N.; Wang, X.; Hoffmann, C.; Scientific Reports 6 (2016) 34988–-; doi:

data_1545048
_publ_section_title
;
 Quantitative analysis of hydrogen sites and occupancy in deep mantle
 hydrous wadsleyite using single crystal neutron diffraction : Sample at
 295 K
;
_journal_name_full               'Scientific Reports'
_journal_page_first              34988
_journal_page_last               -
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'H0.162 Mg1.8965 O4 Si1.001'
_chemical_name_common            'hydrous wadsleyite'
_chemical_name_mineral           'hydrous wadsleyite'
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.6865(4)
_cell_length_b                   11.515(2)
_cell_length_c                   8.2545(7)
_cell_volume                     540.51(11)
_cod_data_source_file            hydrous-wadsleyite.cif
_cod_data_source_block           hydrous-wadsleyite-295K
_cod_original_formula_sum        'Mg1.8965 Si1.001 H0.162 O4'
_cod_database_code               1545048
An asymmetrically coordinated diperoxo compound. Crystal structure of K3[VO(O2)2(C2O4)].H2O
Begin, D.; Einstein, F. W. B.; Field, J.; Inorganic Chemistry 14 (1975) 1785–1790; doi:10.1021/ic50150a009

data_4345037
_publ_section_title
;
 An asymmetrically coordinated diperoxo compound. Crystal structure of
 K3[VO(O2)2(C2O4)].H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1785
_journal_page_last               1790
_journal_paper_doi               10.1021/ic50150a009
_journal_volume                  14
_journal_year                    1975
_chemical_formula_moiety         'C2 H2 K3 O10 V'
_chemical_formula_sum            'C2 H2 K3 O10 V'
_chemical_formula_weight         354.268
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.45(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.100(2)
_cell_length_b                   7.857(2)
_cell_length_c                   17.421(4)
_cell_volume                     961.3(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.26
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_meas      2.450
_exptl_crystal_F_000             696
_refine_ls_number_reflns         1900
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_gt          0.078
_cod_data_source_file            Inorg-Chem-1975-14-1785-1790.cif
_cod_data_source_block           K3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H2 C2 K3 O10 V'
_cod_database_code               4345037
Hydrothermal synthesis and structural characterization of two calcium vanadium(III) phosphates: Ca2V(PO4)(HPO4)2.H2O and Ca2V(PO4)(P2O7)
Lii, K. H.; Wen, N. S.; Su, C. C.; Chueh, B. R.; Inorganic Chemistry 31 (1992) 439–442; doi:10.1021/ic00029a017

data_4345038
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of two calcium
 vanadium(III) phosphates: Ca2V(PO4)(HPO4)2.H2O and Ca2V(PO4)(P2O7)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              439
_journal_page_last               442
_journal_paper_doi               10.1021/ic00029a017
_journal_volume                  31
_journal_year                    1992
_chemical_formula_moiety         'H2 O12 P3 V, H2 O, 2(Ca)'
_chemical_formula_sum            'Ca2 H4 O13 P3 V'
_chemical_formula_weight         436.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 113.52(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.531(2)
_cell_length_b                   15.522(4)
_cell_length_c                   9.149(2)
_cell_volume                     980.6(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.56
_exptl_crystal_density_diffrn    2.953
_exptl_crystal_F_000             864
_refine_ls_number_reflns         954
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_gt          0.0206
_cod_data_source_file            Inorg-Chem-1992-31-439-442-1.cif
_cod_data_source_block           Ca2V-1
_cod_original_cell_volume        980.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H4 Ca2 O13 P3 V'
_cod_database_code               4345038
Hydrothermal synthesis and structural characterization of two calcium vanadium(III) phosphates: Ca2V(PO4)(HPO4)2.H2O and Ca2V(PO4)(P2O7)
Lii, K. H.; Wen, N. S.; Su, C. C.; Chueh, B. R.; Inorganic Chemistry 31 (1992) 439–442; doi:10.1021/ic00029a017

data_4345039
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of two calcium
 vanadium(III) phosphates: Ca2V(PO4)(HPO4)2.H2O and Ca2V(PO4)(P2O7)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              439
_journal_page_last               442
_journal_paper_doi               10.1021/ic00029a017
_journal_volume                  31
_journal_year                    1992
_chemical_formula_sum            'Ca2 O11 P3 V'
_chemical_formula_weight         400.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.26(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.391(2)
_cell_length_b                   6.6362(9)
_cell_length_c                   19.071(2)
_cell_volume                     798.3(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    3.11
_exptl_crystal_density_diffrn    3.328
_exptl_crystal_F_000             784
_refine_ls_number_reflns         1389
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Inorg-Chem-1992-31-439-442-2.cif
_cod_data_source_block           Ca2V-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345039
Hydrothermal synthesis, crystal structure, and magnetic properties of Cs[(V2O3)(HPO4)2(H2O)], a mixed-valence vanadium (IV, V) hydrogen phosphate with a one-dimensional (-V(IV)-O-V(V)-0) chain of corner-sharing VO6 octahedra
Haushalter, Robert C.; Wang, Zhanwen; Thompson, Mark E.; Zubieta, Jon; O-Connor, Charles J.; Journal of Solid State Chemistry 109 (1994) 259–264; doi:10.1006/jssc.1994.1101

data_1545049
_publ_section_title
;
 Hydrothermal synthesis, crystal structure, and magnetic properties of
 Cs[(V2O3)(HPO4)2(H2O)], a mixed-valence vanadium (IV, V) hydrogen
 phosphate with a one-dimensional (-V(IV)-O-V(V)-0) chain of
 corner-sharing VO6 octahedra
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              259
_journal_page_last               264
_journal_paper_doi               10.1006/jssc.1994.1101
_journal_volume                  109
_journal_year                    1994
_chemical_formula_sum            'Cs H4 O12 P2 V2'
_chemical_formula_weight         492.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 114.01(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.22(1)
_cell_length_b                   18.56(1)
_cell_length_c                   8.195(6)
_cell_volume                     1003.1(17)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.724
_exptl_crystal_density_diffrn    3.233
_refine_ls_goodness_of_fit_ref   2.98
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1088
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            JSSC-1994-109-259-264.cif
_cod_data_source_block           Cs
_cod_original_cell_volume        1004(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H4 Cs O12 P2 V2'
_cod_database_code               1545049