LMucko/crystallography-open-database huggingface dataset:
Structural Investigation of the Substituted Pyrochlore AgSbO3 through Total Scattering Techniques
Geneva Laurita; Katharine Page; A. W. Sleight; M. A. Subramanian; Inorganic Chemistry 52 (2013) 11530–11537; doi:10.1021/ic401860j

data_4336325
_publ_contact_author_address
; 
Gilbert 153 Department of Chemistry
Oregon State University
Corvallis, OR 97331
USA
;
_publ_contact_author_email       Mas.Subramanian@oregonstate.edu
_publ_contact_author_fax         541-737-2062
_publ_contact_author_name        'Subramanian, M.A.'
_publ_contact_author_phone       541-737-8235
_publ_section_title
;
 Structural Investigation of the Substituted Pyrochlore AgSbO3 through
 Total Scattering Techniques
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11530
_journal_page_last               11537
_journal_paper_doi               10.1021/ic401860j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ag0.77 O3.04 Sb Tl0.13'
_chemical_formula_weight         280.80
_chemical_name_systematic
; 
Silver Antimony Oxide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.29204(13)
_cell_length_b                   10.29204
_cell_length_c                   10.29204
_cell_measurement_temperature    298
_cell_volume                     1090.196(14)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     TOF
_pd_phase_name
'from C:/gsas/MyWork/Ag1-xMxSbO3/Ag-Tl/NPDF/GLPV007-01_Ag08Tl02SbO3'
_cod_data_source_file            ic401860j_si_002_5.cif
_cod_data_source_block           Ag08Tl02SbO3_publ
_cod_original_cell_volume        1090.19(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4336325
Crystal and molecular structure of thalidomide, N-(α-glutarimido)-phthalimide
Allen, F. H.; Trotter, J.; Journal of the Chemical Society B: Physical Organic  (1971) 1073–1079; doi:10.1039/J29710001073

data_1513335
_publ_section_title
;
 Crystal and molecular structure of thalidomide,
 N-(\a-glutarimido)-phthalimide
;
_journal_coden_Cambridge         88
_journal_name_full
'Journal of the Chemical Society B: Physical Organic'
_journal_page_first              1073
_journal_page_last               1079
_journal_paper_doi               10.1039/J29710001073
_journal_year                    1971
_chemical_formula_moiety         'C13 H10 N2 O4'
_chemical_formula_sum            'C13 H10 N2 O4'
_chemical_melting_point          542.15
_chemical_name_common            N-(alpha-Glutarimido)-phthalimide
_chemical_name_systematic        Thalidomide
_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                 102.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.233(1)
_cell_length_b                   10.070(2)
_cell_length_c                   14.865(2)
_cell_volume                     1203.0(3)
_exptl_crystal_density_diffrn    1.426
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            thalidomideAlpha.cif
_cod_data_source_block           thalidomide-alpha
_cod_original_cell_volume        1203.050
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1513335
Characterization and crystal structure of two polymorphic forms of racemic thalidomide
Reepmeyer, J. C.; Rhodes, M. O.; Cox, D. C.; Silverton, J. V.; Journal of the Chemical Society, Perkin Transactions 2  (1994) 2063–2067; doi:10.1039/P29940002063

data_7213545
_publ_section_title
;
 Characterization and crystal structure of two polymorphic forms of
 racemic thalidomide
;
_journal_coden_Cambridge         188
_journal_issue                   9
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2
;
_journal_page_first              2063
_journal_page_last               2067
_journal_paper_doi               10.1039/P29940002063
_journal_year                    1994
_chemical_formula_moiety         'C13 H10 N2 O4'
_chemical_formula_sum            'C13 H10 N2 O4'
_chemical_melting_point          548.15
_chemical_name_common            thalidomide
_chemical_name_systematic
;
rac-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione
;
_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                 102.78
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.741
_cell_length_b                   8.072
_cell_length_c                   14.216
_cell_volume                     2321.100
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_preparation       'refluxing 2-ethoxyethanol'
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.057
_cod_data_source_file            thalidomideBeta.cif
_cod_data_source_block           Thalidomide-beta
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7213545
Polymorphism of N-(2,6-dioxo-3-piperidyl)pthalimide (thalidomide): Structural characterization of a second monoclinic racemic modification
Caira, M. R.; Botha, S. A.; Flanagan, D. R.; Journal of Chemical Crystallography 24 (1994) 95–99; doi:10.1007/BF01665353

data_1513336
_publ_section_title
;
 Polymorphism of N-(2,6-dioxo-3-piperidyl)pthalimide (thalidomide):
 Structural characterization of a second monoclinic racemic modification
;
_journal_coden_Cambridge         1003
_journal_issue                   1
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              95
_journal_page_last               99
_journal_paper_doi               10.1007/BF01665353
_journal_volume                  24
_journal_year                    1994
_chemical_formula_moiety         'C13 H10 N2 O4'
_chemical_formula_sum            'C13 H10 N2 O4'
_chemical_melting_point          551.75
_chemical_name_common
;
Thalidomide; N-(2,6-dioxo-3-piperidyl)phalimide
;
_chemical_name_systematic
;
rac-2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione
;
_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                 102.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.679(5)
_cell_length_b                   8.042(2)
_cell_length_c                   14.162(5)
_cell_volume                     2296.1(12)
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_preparation       DMF/ethanol
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.051
_cod_data_source_file            thalidomideBeta1.cif
_cod_data_source_block           Thalidomide-beta1
_cod_original_cell_volume        2296.073
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1513336
Crystal structure of tetrabasic lead sulfate (4(Pb O).(Pb S O4))
Steele, I.M.; Pluth, J.J.; Journal of the Electrochemical Society 145 (1998) 528–533; doi:10.1149/1.1838298

data_1513337
_publ_section_title
;
 Crystal structure of tetrabasic lead sulfate (4(Pb O).(Pb S O4))
;
_journal_name_full               'Journal of the Electrochemical Society'
_journal_page_first              528
_journal_page_last               533
_journal_paper_doi               10.1149/1.1838298
_journal_volume                  145
_journal_year                    1998
_chemical_formula_sum            'O8 Pb5 S'
_chemical_name_systematic        '(Pb O)4 (Pb (S O4))'
_space_group_IT_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                 90.93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.297
_cell_length_b                   11.698
_cell_length_c                   11.498
_cell_volume                     981.344
_citation_journal_id_ASTM        JESOAN
_cod_data_source_file            PbSO.cif
_cod_data_source_block           TetrabasicLeadSulfate
_cod_original_cell_volume        981.3435
_cod_original_formula_sum        'O8 Pb5 S1'
_cod_database_code               1513337
Crystal structure of tribasic lead sulfate (3(Pb O).(Pb S O4).(H2 O)) by X-rays and neutrons: an intermediate phase in the production of lead acid batteries
Richardson, J.W.jr.; Steele, I.M.; Pluth, J.J.; Journal of Solid State Chemistry 132 (1997) 173–181; doi:10.1006/jssc.1997.7440

data_1513338
_publ_section_title
;
 Crystal structure of tribasic lead sulfate (3(Pb O).(Pb S O4).(H2 O)) by
 X-rays and neutrons: an intermediate phase in the production of lead acid
 batteries
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              173
_journal_page_last               181
_journal_paper_doi               10.1006/jssc.1997.7440
_journal_volume                  132
_journal_year                    1997
_chemical_formula_sum            'H2 O8 Pb4 S'
_chemical_name_systematic        '(Pb O)3 (Pb (S O4)) (H2 O)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.26
_cell_angle_beta                 79.37
_cell_angle_gamma                88.16
_cell_formula_units_Z            2
_cell_length_a                   6.378
_cell_length_b                   7.454
_cell_length_c                   10.308
_cell_volume                     465.741
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            PbSOH.cif
_cod_data_source_block           TribasicLeadSulfate
_cod_original_cell_volume        465.7414
_cod_original_formula_sum        'H2 O8 Pb4 S1'
_cod_database_code               1513338
Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional, Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on Glyphosate and Glyphosine
Marco Taddei; Anna Donnadio; Ferdinando Costantino; Riccardo Vivani; Mario Casciola; Inorganic Chemistry 52 (2013) 12131–12139; doi:10.1021/ic4019597

data_4336472
_publ_contact_author_address
;
Dipartimento di Chimica 
Universita di Perugia 
Via Elce di Sotto, 8, 06123, Perugia (Italy)
;
_publ_contact_author_email       marcotaddei@hotmail.com
_publ_contact_author_name        'Marco Taddei'
_publ_section_title
;
 Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional,
 Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on
 Glyphosate and Glyphosine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12131
_journal_page_last               12139
_journal_paper_doi               10.1021/ic4019597
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         ZrF[H3(O3PCH2NHCH2COO)2]
_chemical_formula_sum            'C6 F N2 O10 P2 Zr'
_chemical_formula_weight         432.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.6930(29)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.57285(25)
_cell_length_b                   32.7643(13)
_cell_length_c                   5.30405(13)
_cell_measurement_temperature    298
_cell_volume                     1434.29(8)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   1
_pd_proc_ls_prof_R_factor        0.0344
_pd_proc_ls_prof_wR_expected     0.0169
_pd_proc_ls_prof_wR_factor       0.0454
_refine_ls_goodness_of_fit_all   2.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_restraints     59
_refine_ls_R_Fsqd_factor         0.04689
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic4019597_si_001_2.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        1434.28(8)
_cod_database_code               4336472
Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional, Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on Glyphosate and Glyphosine
Marco Taddei; Anna Donnadio; Ferdinando Costantino; Riccardo Vivani; Mario Casciola; Inorganic Chemistry 52 (2013) 12131–12139; doi:10.1021/ic4019597

data_4336473
_publ_contact_author_address
;
Dipartimento di Chimica 
Universita di Perugia 
Via Elce di Sotto, 8, 06123, Perugia (Italy)
;
_publ_contact_author_email       marcotaddei@hotmail.com
_publ_contact_author_name        'Marco Taddei'
_publ_section_title
;
 Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional,
 Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on
 Glyphosate and Glyphosine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12131
_journal_page_last               12139
_journal_paper_doi               10.1021/ic4019597
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Zr3H8[(O3PCH2)2NCH2COO]4?2H2O
_chemical_formula_sum            'C16 N4 O34 P8 Zr3'
_chemical_formula_weight         1313.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                111.9593(30)
_cell_angle_beta                 96.402(5)
_cell_angle_gamma                94.8633(30)
_cell_formula_units_Z            1
_cell_length_a                   5.37697(24)
_cell_length_b                   13.3379(7)
_cell_length_c                   15.5360(5)
_cell_measurement_temperature    298
_cell_volume                     1017.21(8)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   2
_pd_proc_ls_prof_R_factor        0.0302
_pd_proc_ls_prof_wR_expected     0.0178
_pd_proc_ls_prof_wR_factor       0.0397
_refine_ls_goodness_of_fit_all   2.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_restraints     100
_refine_ls_R_Fsqd_factor         0.03507
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic4019597_si_001_3.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        1017.21(5)
_cod_database_code               4336473
Crystal Structures and Properties of Europium Aluminum Oxynitride Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4
Keitaro Tezuka; Yoshimi Tokuhara; Makoto Wakeshima; Yue Jin Shan; Hideo Imoto; Yukio Hinatsu; Inorganic Chemistry 52 (2013) 12972–12979; doi:10.1021/ic4013334

data_4336696
_publ_section_title
;
 Crystal Structures and Properties of Europium Aluminum Oxynitride
 Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12972
_journal_page_last               12979
_journal_paper_doi               10.1021/ic4013334
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Al Eu2 N0.1 O3.75'
_chemical_formula_sum            'Al Eu2 N0.1 O3.75'
_chemical_formula_weight         392.308
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_update_record
;
2013-05-30 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6860(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.71128(23)
_cell_length_b                   3.68935(24)
_cell_length_c                   12.3900(8)
_cell_measurement_temperature    298
_cell_volume                     169.634(19)
_diffrn_measurement_device_type  'Rigaku RINT2200'
_diffrn_radiation_type           CuKa1
_diffrn_radiation_wavelength     1.540593
_exptl_crystal_density_diffrn    7.680545
_exptl_crystal_F_000             339.400
_pd_phase_name                   Eu2AlO3.75N0.1
_cod_data_source_file            ic4013334_si_001.cif
_cod_data_source_block           Eu2AlO3.75N0.1
_cod_original_cell_volume        169.63(2)
_cod_original_sg_symbol_Hall     I2y
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               4336696
Crystal Structures and Properties of Europium Aluminum Oxynitride Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4
Keitaro Tezuka; Yoshimi Tokuhara; Makoto Wakeshima; Yue Jin Shan; Hideo Imoto; Yukio Hinatsu; Inorganic Chemistry 52 (2013) 12972–12979; doi:10.1021/ic4013334

data_4336697
_publ_section_title
;
 Crystal Structures and Properties of Europium Aluminum Oxynitride
 Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12972
_journal_page_last               12979
_journal_paper_doi               10.1021/ic4013334
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Al2 Eu O4'
_chemical_formula_sum            'Al2 Eu O4'
_chemical_formula_weight         539.849
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2013-05-30 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1854(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.44478(11)
_cell_length_b                   8.82388(12)
_cell_length_c                   5.15643(7)
_cell_measurement_temperature    298
_cell_volume                     383.641(9)
_diffrn_measurement_device_type  'Rigaku RINT2200'
_diffrn_radiation_type           CuKa1
_diffrn_radiation_wavelength     1.540593
_exptl_crystal_density_diffrn    4.673326
_exptl_crystal_F_000             484.000
_pd_phase_name                   EuAl2O4
_cod_data_source_file            ic4013334_si_002.cif
_cod_data_source_block           EuAl2O4
_cod_original_cell_volume        383.642(9)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4336697
New Layered Iron Sulfide NaFe1.6S2: Synthesis and Characterization
Xiaofang Lai; Xiaolong Chen; Shifeng Jin; Gang Wang; Tingting Zhou; Tianping Ying; Han Zhang; Shijie Shen; Wanyan Wang; Inorganic Chemistry 52 (2013) 12860–12862; doi:10.1021/ic4016349

data_4336712
_publ_section_title
;
 New Layered Iron Sulfide NaFe1.6S2: Synthesis and Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12860
_journal_page_last               12862
_journal_paper_doi               10.1021/ic4016349
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Fe1.56 S2, 0.98(Na)'
_chemical_formula_sum            'Fe1.56 Na0.98 S2'
_chemical_formula_weight         173.64
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   3.8557(3)
_cell_length_b                   3.8557(3)
_cell_length_c                   6.7928(7)
_cell_measurement_temperature    298
_cell_volume                     87.455(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_pd_meas_2theta_range_inc        0.017002
_pd_meas_2theta_range_max        79.98600
_pd_meas_2theta_range_min        8.11000
_pd_meas_number_of_points        4229
_pd_proc_2theta_range_inc        0.017002
_pd_proc_2theta_range_max        80.0025
_pd_proc_2theta_range_min        8.1265
_pd_proc_ls_prof_R_factor        2.6626
_pd_proc_ls_prof_wR_expected     2.4082
_pd_proc_ls_prof_wR_factor       3.4155
_pd_proc_wavelength              1.5418
_refine_ls_goodness_of_fit_all   1.418
_refine_ls_number_parameters     19
_refine_ls_number_reflns         72
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            ic4016349_si_002.cif
_cod_data_source_block           Fe1.56S20.98(Na)
_cod_original_cell_volume        87.456(14)
_cod_database_code               4336712
Defect Structure, Phase Separation, and Electrical Properties of Nonstoichiometric Tetragonal Tungsten Bronze Ba0.5-xTaO3-x
Xiaojun Kuang; Fengjuan Pan; Jiang Cao; Chaolun Liang; Matthew R. Suchomel; Florence Porcher; Mathieu Allix; Inorganic Chemistry 52 (2013) 13244–13252; doi:10.1021/ic402188x

data_4336766
_publ_section_title
;
 Defect Structure, Phase Separation, and Electrical Properties of
 Nonstoichiometric Tetragonal Tungsten Bronze Ba0.5-xTaO3-x
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13244
_journal_page_last               13252
_journal_paper_doi               10.1021/ic402188x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba0.66 O8.16 Ta3'
_chemical_name_mineral           Ba0.22TaO2.72
_space_group_IT_number           127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5087
_cell_length_b                   12.5087
_cell_length_c                   3.9143
_cell_volume                     612.461
_cod_data_source_file            ic402188x_si_002_1.cif
_cod_data_source_block           Ba0.22TaO2.72_average
_cod_original_formula_sum        'Ba0.66 Ta3 O8.16'
_cod_database_code               4336766