LMucko/crystallography-open-database huggingface dataset:
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102840
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7286(2)
_cell_length_b                   3.7286(2)
_cell_length_c                   5.3215(4)
_cell_measurement_temperature    507(3)
_cell_volume                     73.982(8)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      507(3)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.629885
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           507K
_cod_original_cell_volume        73.984(10)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102840
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102841
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7386(3)
_cell_length_b                   3.7386(3)
_cell_length_c                   5.3381(4)
_cell_measurement_temperature    772(2)
_cell_volume                     74.611(10)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      772(2)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.573866
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           772K
_cod_original_cell_volume        74.614(11)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102841
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102842
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7503(3)
_cell_length_b                   3.7503(3)
_cell_length_c                   5.3564(5)
_cell_measurement_temperature    1034(3)
_cell_volume                     75.336(11)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      1034(3)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.510808
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           1034K
_cod_original_cell_volume        75.337(11)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102842
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102843
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7640(3)
_cell_length_b                   3.7640(3)
_cell_length_c                   5.3745(5)
_cell_measurement_temperature    1291(3)
_cell_volume                     76.144(11)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      1291(3)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.441779
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           1291K
_cod_original_cell_volume        76.144(12)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102843
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102844
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7781(4)
_cell_length_b                   3.7781(4)
_cell_length_c                   5.3833(7)
_cell_measurement_temperature    1542(2)
_cell_volume                     76.841(15)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      1542(2)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.383239
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     32
_cod_data_source_file            og5020.cif
_cod_data_source_block           1542K
_cod_original_cell_volume        76.843(17)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               2102844
<i>In situ</i> observation of the tetragonal‒cubic phase transition in the CeZrO~4~ solid solution ‒ a high-temperature neutron diffraction study
Wakita, Takahiro; Yashima, Masatomo; Acta Crystallographica Section B 63 (2007) 384–389; doi:10.1107/S0108768107007720

data_2102845
_publ_section_title
;
 <i>In situ</i> observation of the tetragonal--cubic phase transition
 in the CeZrO~4~ solid solution -- a high-temperature neutron
 diffraction study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               389
_journal_paper_doi               10.1107/S0108768107007720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'Ce0.4943(3) Hf0.0035(10)  O2 Zr0.5022(10)'
_chemical_formula_moiety         'Ce0.4943 Hf0.0035 O2 Zr0.5022'
_chemical_formula_structural     'Ce0.5 O2 Zr0.5'
_chemical_formula_sum            'Ce0.5 O2 Zr0.5'
_chemical_formula_weight         147.698
_chemical_name_common            'cerium zirconiuim oxide'
_chemical_name_systematic
;
cerium zirconiuim oxide
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3848(7)
_cell_length_b                   5.3848(7)
_cell_length_c                   5.3848(7)
_cell_measurement_temperature    1831.0(10)
_cell_volume                     156.14(4)
_computing_cell_refinement       'RIETAN-2000 (Izumi and Ikeda, 2000)'
_computing_publication_material  'VICS (Izumi and Dilanian, 2002)'
_computing_structure_refinement  RIETAN-2000
_computing_structure_solution    RIETAN-2000
_diffrn_ambient_temperature      1831.0(10)
_diffrn_measurement_device_type  '150 detector system HERMES'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.81430(7)
_exptl_crystal_density_diffrn    6.282948
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     27
_cod_data_source_file            og5020.cif
_cod_data_source_block           1831K
_cod_original_cell_volume        156.13(3)
_cod_database_code               2102845
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system
Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki; Acta Crystallographica, Section B 63 (2007) 346–352; doi:10.1107/S0108768107000778

data_2102847
_publ_section_title
;
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic
compound in a GeTe-Bi~2~Te~3~ pseudobinary system
;
_journal_coeditor_code           SO5005
_journal_date_accepted           2007-01-08
_journal_date_recd_electronic    2006-07-19
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              346
_journal_page_last               352
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107000778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Bi1.6 Ge1.6 Te4'
_chemical_formula_weight         960.83
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0932(5)
_cell_length_b                   6.0932
_cell_length_c                   6.0932
_cell_measurement_temperature    87
_cell_volume                     226.22(3)
_computing_cell_refinement       'Rietan (Izumi, F. & Ikeda, T., 2000)'
_computing_data_reduction        Rietan
_computing_structure_refinement  Rietan
_computing_structure_solution    Rietan
_diffrn_ambient_temperature      87
_diffrn_measurement_device_type  'Debye-Scherrer camera'
_diffrn_radiation_monochromator
'vertical focusing mirror + Si (111) double monochromator'
_diffrn_radiation_wavelength     0.42182
_exptl_absorpt_coefficient_mu    11.52
_exptl_crystal_colour            'dark gray'
_exptl_crystal_density_diffrn    6.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.66
_refine_ls_number_parameters     28
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            so5005.cif
_cod_original_formula_sum        'Ge1.6 Bi1.6 Te4'
_cod_database_code               2102847
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system
Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki; Acta Crystallographica, Section B 63 (2007) 346–352; doi:10.1107/S0108768107000778

data_2102848
_publ_section_title
;
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic
compound in a GeTe-Bi~2~Te~3~ pseudobinary system
;
_journal_coeditor_code           SO5005
_journal_date_accepted           2007-01-08
_journal_date_recd_electronic    2006-07-19
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              346
_journal_page_last               352
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107000778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Bi1.6 Ge1.6 Te4'
_chemical_formula_weight         960.83
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.1109(9)
_cell_length_b                   6.1109
_cell_length_c                   6.1109
_cell_measurement_temperature    293
_cell_volume                     228.20(6)
_computing_cell_refinement       'Rietan (Izumi, F. & Ikeda, T., 2000)'
_computing_data_reduction        Rietan
_computing_structure_refinement  Rietan
_computing_structure_solution    Rietan
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Debye-Scherrer camera'
_diffrn_radiation_monochromator
'vertical focusing mirror + Si (111) double monochromator'
_diffrn_radiation_wavelength     0.42182
_exptl_absorpt_coefficient_mu    11.51
_exptl_crystal_colour            'dark gray'
_exptl_crystal_density_diffrn    6.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.62
_refine_ls_number_parameters     27
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            so5005.cif
_cod_original_formula_sum        'Ge1.6 Bi1.6 Te4'
_cod_database_code               2102848
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic compound in a GeTe-Bi~2~Te~3~ pseudobinary system
Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kifune, Kouichi; Kubota, Yoshiki; Takata, Masaki; Acta Crystallographica, Section B 63 (2007) 346–352; doi:10.1107/S0108768107000778

data_2102849
_publ_section_title
;
Crystal structures of stable and metastable Ge~2~Bi~2~Te~5~, an intermetallic
compound in a GeTe-Bi~2~Te~3~ pseudobinary system
;
_journal_coeditor_code           SO5005
_journal_date_accepted           2007-01-08
_journal_date_recd_electronic    2006-07-19
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              346
_journal_page_last               352
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107000778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Bi2 Ge2 Te5'
_chemical_formula_weight         1201.04
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.28072(12)
_cell_length_b                   4.28072
_cell_length_c                   17.2651(6)
_cell_measurement_temperature    87
_cell_volume                     273.990(10)
_computing_cell_refinement       'Rietan (Izumi, F. & Ikeda, T., 2000)'
_computing_data_reduction        Rietan
_computing_structure_refinement  Rietan
_computing_structure_solution    Rietan
_diffrn_ambient_temperature      87
_diffrn_measurement_device_type  'Debye-Scherrer camera'
_diffrn_radiation_monochromator
'vertical focusing mirror + Si (111) double monochromator'
_diffrn_radiation_wavelength     0.42182
_exptl_absorpt_coefficient_mu    12.03
_exptl_crystal_density_diffrn    7.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.74
_refine_ls_number_parameters     36
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            so5005.cif
_cod_original_formula_sum        'Ge2 Bi2 Te5'
_cod_database_code               2102849