LMucko/crystallography-open-database huggingface dataset:
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002077
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2201(2)
_cell_length_b                   7.2201(2)
_cell_length_c                   7.2201(2)
_cell_volume                     376.383(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-400C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        376.4(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002077
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002078
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2345(2)
_cell_length_b                   7.2345(2)
_cell_length_c                   7.2345(2)
_cell_volume                     378.639(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-500C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        378.6(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002078
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002079
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2500(2)
_cell_length_b                   7.2500(2)
_cell_length_c                   7.2500(2)
_cell_volume                     381.078(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-600C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        381.1(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002079
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002080
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2644(2)
_cell_length_b                   7.2644(2)
_cell_length_c                   7.2644(2)
_cell_volume                     383.353(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-700C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        383.4(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002080
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002081
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2782(2)
_cell_length_b                   7.2782(2)
_cell_length_c                   7.2782(2)
_cell_volume                     385.542(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-800C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        385.5(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002081
“Free” Volume Expansion and Formation Enthalpy of Defects as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of β-La2Mo2O9
Corbel, Gwenaël; Selmi, Ania; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 26 (2014) 6838–; doi:10.1021/cm503461x

data_4002082
_publ_section_title
;
 &#x201C;Free&#x201D; Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6838
_journal_paper_doi               10.1021/cm503461x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2919(2)
_cell_length_b                   7.2919(2)
_cell_length_c                   7.2919(2)
_cell_volume                     387.723(18)
_cod_data_source_file            cm503461x_si_002.cif
_cod_data_source_block           La1.85Ba0.15Mo2O8.925-900C
_cod_depositor_comments
'Adding full bibliography for 4002073--4002082.cif.'
_cod_original_cell_volume        387.7(0)
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.85 Ba0.15 Mo2 O8.924'
_cod_database_code               4002082
BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
Akselrud, Lev; Wosylus, Aron; Castillo, Rodrigo; Aydemir, Umut; Prots, Yurii; Schnelle, Walter; Grin, Yuri; Schwarz, Ulrich; Inorganic chemistry  (2014) 141126111906003–; doi:10.1021/ic5021065

data_4341767
_publ_section_title
;
 BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126111906003
_journal_paper_doi               10.1021/ic5021065
_journal_year                    2014
_chemical_formula_moiety         'Ge5, Ba'
_chemical_formula_sum            'Ba Ge5'
_chemical_formula_weight         500.38
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_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            4
_cell_length_a                   8.3421(8)
_cell_length_b                   4.8728(5)
_cell_length_c                   13.7202(9)
_cell_measurement_temperature    293
_cell_volume                     557.72(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.43046
_exptl_absorpt_coefficient_mu    8.419
_exptl_crystal_density_diffrn    5.959
_exptl_crystal_F_000             1216
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        34.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        31001
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        34
_pd_proc_2theta_range_min        3
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0429
_pd_proc_ls_prof_wR_expected     0.0775
_pd_proc_ls_prof_wR_factor       0.0592
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.44
_refine_ls_goodness_of_fit_all   0.76
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0126
_refine_ls_shift/su_max          0.0065
_refine_ls_shift/su_mean         0.0009
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0186
_refine_ls_wR_factor_gt          0.0186
_cod_data_source_file            ic5021065_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_database_code               4341767
BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
Akselrud, Lev; Wosylus, Aron; Castillo, Rodrigo; Aydemir, Umut; Prots, Yurii; Schnelle, Walter; Grin, Yuri; Schwarz, Ulrich; Inorganic chemistry  (2014) 141126111906003–; doi:10.1021/ic5021065

data_4341768
_publ_section_title
;
 BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126111906003
_journal_paper_doi               10.1021/ic5021065
_journal_year                    2014
_chemical_formula_sum            'Ba Ge6'
_chemical_formula_weight         572.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7690(7)
_cell_length_b                   10.777(2)
_cell_length_c                   12.385(2)
_cell_measurement_temperature    293
_cell_volume                     636.53(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    78.845
_exptl_crystal_density_diffrn    5.9777
_exptl_crystal_F_000             864
_pd_char_colour                  Grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.300
_pd_meas_2theta_range_min        10.025
_pd_meas_number_of_points        18056
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.3
_pd_proc_2theta_range_min        10.025
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0568
_pd_proc_ls_prof_wR_expected     0.0258
_pd_proc_ls_prof_wR_factor       0.0889
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.12
_refine_ls_goodness_of_fit_all   3.45
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0428
_refine_ls_shift/su_mean         0.0097
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0477
_refine_ls_wR_factor_gt          0.0477
_cod_data_source_file            ic5021065_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        636.6(2)
_cod_original_formula_sum        'Ba1 Ge6'
_cod_database_code               4341768
A Layered Mixed Zirconium Phosphate/Phosphonate with Exposed Carboxylic and Phosphonic Groups: X-ray Powder Structure and Proton Conductivity Properties.
Donnadio, Anna; Nocchetti, Morena; Costantino, Ferdinando; Taddei, Marco; Casciola, Mario; da Silva Lisboa, Fábio; Vivani, Riccardo; Inorganic chemistry  (2014) 141126065853001–; doi:10.1021/ic502473w

data_4341850
_publ_section_title
;
 A Layered Mixed Zirconium Phosphate/Phosphonate with Exposed Carboxylic
 and Phosphonic Groups: X-ray Powder Structure and Proton Conductivity
 Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126065853001
_journal_paper_doi               10.1021/ic502473w
_journal_year                    2014
_chemical_formula_sum            'C8 N2 O20 P5 Zr2'
_chemical_formula_weight         781.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.474(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   29.9253(30)
_cell_length_b                   8.4225(5)
_cell_length_c                   9.0985(4)
_cell_measurement_temperature    298
_cell_volume                     2268.2(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   1
_pd_proc_ls_prof_R_factor        0.0458
_pd_proc_ls_prof_wR_expected     0.0267
_pd_proc_ls_prof_wR_factor       0.0619
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_restraints     58
_refine_ls_R_Fsqd_factor         0.08154
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic502473w_si_001.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2268.19(33)
_cod_database_code               4341850