LMucko/crystallography-open-database huggingface dataset:
Structural Key of the Thermal Expansion and the Oxide Ionic Conduction in Derivatives of La2Mo2O9: a Temperature-Controlled Neutron Diffraction Study of β-La1.7Bi0.3Mo2O9
Corbel, Gwenaël; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 23 (2011) 1288–; doi:10.1021/cm103255r

data_4000739
_publ_section_title
;
 Structural Key of the Thermal Expansion and the Oxide Ionic Conduction in
 Derivatives of La2Mo2O9: a Temperature-Controlled Neutron Diffraction
 Study of \b-La1.7Bi0.3Mo2O9
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1288
_journal_paper_doi               10.1021/cm103255r
_journal_volume                  23
_journal_year                    2011
_chemical_formula_analytical     La1.7Bi0.3Mo2O9
_chemical_formula_structural     La1.7Bi0.3Mo2O9
_chemical_formula_sum            'Bi0.3 La1.7 Mo2 O9.002'
_chemical_formula_weight         634.740
_chemical_formula_weight_meas    634.711
_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             02-04-25
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             02-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2745(2)
_cell_length_b                   7.2745(2)
_cell_length_c                   7.2745(2)
_cell_volume                     384.955(18)
_cod_data_source_file            cm103255r_si_002.cif
_cod_data_source_block           La1.7Bi0.3Mo2O9-1073K
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.7 Bi0.3 Mo2 O9.002'
_cod_database_code               4000739
Structural Key of the Thermal Expansion and the Oxide Ionic Conduction in Derivatives of La2Mo2O9: a Temperature-Controlled Neutron Diffraction Study of β-La1.7Bi0.3Mo2O9
Corbel, Gwenaël; Suard, Emmanuelle; Lacorre, Philippe; Chemistry of Materials 23 (2011) 1288–; doi:10.1021/cm103255r

data_4000740
_publ_section_title
;
 Structural Key of the Thermal Expansion and the Oxide Ionic Conduction in
 Derivatives of La2Mo2O9: a Temperature-Controlled Neutron Diffraction
 Study of \b-La1.7Bi0.3Mo2O9
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1288
_journal_paper_doi               10.1021/cm103255r
_journal_volume                  23
_journal_year                    2011
_chemical_formula_analytical     La1.7Bi0.3Mo2O9
_chemical_formula_structural     La1.7Bi0.3Mo2O9
_chemical_formula_sum            'Bi0.3 La1.7 Mo2 O9.002'
_chemical_formula_weight         634.740
_chemical_formula_weight_meas    634.711
_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             02-04-25
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             02-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.2875(3)
_cell_length_b                   7.2875(3)
_cell_length_c                   7.2875(3)
_cell_volume                     387.02(3)
_cod_data_source_file            cm103255r_si_002.cif
_cod_data_source_block           La1.7Bi0.3Mo2O9-1173K
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_original_formula_sum        'La1.7 Bi0.3 Mo2 O9.002'
_cod_database_code               4000740
Lithium Migration at High Temperatures in Li4Ti5O12Studied by Neutron Diffraction
Laumann, Andreas; Boysen, Hans; Bremholm, Martin; Fehr, K. Thomas; Hoelzel, Markus; Holzapfel, Michael; Chemistry of Materials 23 (2011) 2753–; doi:10.1021/cm103332y

data_4000741
_publ_section_title
;
 Lithium Migration at High Temperatures in Li4Ti5O12Studied by Neutron
 Diffraction
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2753
_journal_paper_doi               10.1021/cm103332y
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Li0.056 O0.165 Ti0.069'
_chemical_formula_weight         6.3
_chemical_name_systematic        ' ?'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   8.48212(10)
_cell_length_b                   8.48212(10)
_cell_length_c                   8.48212(10)
_cell_volume                     610.258(12)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      1173
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5483
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    3.3071
_exptl_crystal_F_000             0
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        157.900
_pd_meas_2theta_range_min        0.950
_pd_meas_number_of_points        3140
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        157.9
_pd_proc_2theta_range_min        11.95
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0438
_pd_proc_ls_prof_wR_expected     0.0358
_pd_proc_ls_prof_wR_factor       0.0558
_refine_ls_number_constraints    2
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0408
_refine_ls_shift/su_mean         0.0042
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cm103332y_si_006.cif
_cod_data_source_block           Li4Ti5O12
_cod_original_cell_volume        610.258(13)
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4000741
Ion-Exchange Synthesis, Crystal Structure, and Electrochemical Properties of Li2Ti6O13
Kataoka, Kunimitsu; Awaka, Junji; Kijima, Norihito; Hayakawa, Hiroshi; Ohshima, Ken-ichi; Akimoto, Junji; Chemistry of Materials 23 (2011) 2344–; doi:10.1021/cm103678e

data_4000748
_publ_section_title
;
 Ion-Exchange Synthesis, Crystal Structure, and Electrochemical Properties
 of Li2Ti6O13
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2344
_journal_paper_doi               10.1021/cm103678e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Na2 O13 Ti6'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.984(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.110(1)
_cell_length_b                   3.7440(5)
_cell_length_c                   9.1693(15)
_cell_volume                     512.36(11)
_cod_data_source_file            cm103678e_si_002.cif
_cod_data_source_block           Na2Ti6O13
_cod_original_cell_volume        512.36(13)
_cod_database_code               4000748
Ion-Exchange Synthesis, Crystal Structure, and Electrochemical Properties of Li2Ti6O13
Kataoka, Kunimitsu; Awaka, Junji; Kijima, Norihito; Hayakawa, Hiroshi; Ohshima, Ken-ichi; Akimoto, Junji; Chemistry of Materials 23 (2011) 2344–; doi:10.1021/cm103678e

data_4000749
_publ_section_title
;
 Ion-Exchange Synthesis, Crystal Structure, and Electrochemical Properties
 of Li2Ti6O13
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2344
_journal_paper_doi               10.1021/cm103678e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Li2 O13 Ti6'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.379(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3065(4)
_cell_length_b                   3.74739(8)
_cell_length_c                   9.1404(2)
_cell_volume                     517.28(2)
_cod_data_source_file            cm103678e_si_003.cif
_cod_data_source_block           Li2Ti6O13
_cod_original_cell_volume        517.283(22)
_cod_database_code               4000749
Thallium Chalcogenide-Based Wide-Band-Gap Semiconductors: TlGaSe2for Radiation Detectors
Johnsen, Simon; Liu, Zhifu; Peters, John A.; Song, Jung-Hwan; Peter, Sebastian C.; Malliakas, Christos D.; Cho, Nam Ki; Jin, Hosub; Freeman, Arthur J.; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Chemistry of Materials 23 (2011) 3120–; doi:10.1021/cm200946y

data_4000782
_publ_section_title
;
 Thallium Chalcogenide-Based Wide-Band-Gap Semiconductors: TlGaSe2for
 Radiation Detectors
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3120
_journal_paper_doi               10.1021/cm200946y
_journal_volume                  23
_journal_year                    2011
_chemical_formula_structural     'Tl Ga Se2'
_chemical_formula_sum            'Ga Se2 Tl'
_chemical_name_systematic        'Thallium Gallium Selenide'
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2008/02/01
_cell_angle_alpha                90.
_cell_angle_beta                 99.993(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   10.779(2)
_cell_length_b                   10.776(1)
_cell_length_c                   15.663(5)
_cell_volume                     1791.7(7)
_refine_ls_R_factor_all          0.0652
_cod_data_source_file            cm200946y_si_002.cif
_cod_data_source_block           157752-ICSD
_cod_original_cell_volume        1791.73
_cod_original_formula_sum        'Ga1 Se2 Tl1'
_cod_database_code               4000782
Solving the Structure of Li Ion Battery Materials with Precession Electron Diffraction: Application to Li2CoPO4F
Hadermann, Joke; Abakumov, Artem M.; Turner, Stuart; Hafideddine, Zainab; Khasanova, Nellie R.; Antipov, Evgeny V.; Van Tendeloo, Gustaaf; Chemistry of Materials 23 (2011) 3540–; doi:10.1021/cm201257b

data_4000786
_publ_section_title
;
 Solving the Structure of Li Ion Battery Materials with Precession
 Electron Diffraction: Application to Li2CoPO4F
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3540
_journal_paper_doi               10.1021/cm201257b
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Co F0 Li2 O5 P'
_chemical_formula_weight         183.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.452
_cell_length_b                   6.391
_cell_length_c                   10.874
_cell_measurement_temperature    293
_cell_volume                     726.369
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'P n m a - %short symbol'
_diffrn_radiation_type           726.3693
_diffrn_radiation_wavelength     0.025
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    3.3601
_exptl_crystal_F_000             712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    9.11
_refine_ls_goodness_of_fit_ref   8.82
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2440
_refine_ls_R_factor_gt           0.2421
_refine_ls_shift/su_max          0.0259
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                326
_reflns_number_total             346
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            cm201257b_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        726.3693
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Co1 F0 Li2 O5 P1'
_cod_database_code               4000786
Structure and Magnetic Properties of BiFe0.75Mn0.25O3Perovskite Prepared at Ambient and High Pressure
Belik, Alexei A.; Abakumov, Artem M.; Tsirlin, Alexander A.; Hadermann, Joke; Kim, Jungeun; Van Tendeloo, Gustaaf; Takayama-Muromachi, Eiji; Chemistry of Materials 23 (2011) 4505–; doi:10.1021/cm201774y

data_4000812
_publ_section_title
;
 Structure and Magnetic Properties of BiFe0.75Mn0.25O3Perovskite Prepared
 at Ambient and High Pressure
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4505
_journal_paper_doi               10.1021/cm201774y
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Bi Fe0.75 Mn0.25 O3'
_chemical_formula_weight         312.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.60125(9)
_cell_length_b                   15.6610(2)
_cell_length_c                   11.25153(17)
_cell_measurement_temperature    0
_cell_volume                     987.00(3)
_diffrn_ambient_temperature      0
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.41916
_exptl_absorpt_coefficient_mu    19.534
_exptl_crystal_density_diffrn    8.4119
_exptl_crystal_F_000             798
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        75.140
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7514
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        52.64
_pd_proc_2theta_range_min        3.7
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0288
_pd_proc_ls_prof_wR_expected     0.0142
_pd_proc_ls_prof_wR_factor       0.0397
_refine_ls_number_constraints    0
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0056
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cm201774y_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Bi1 Fe0.75 Mn0.25 O3'
_cod_database_code               4000812
Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl
Frommen, C.; Sørby, M.H.; Ravindran, P.; Vajeeston, P.; Fjellvåg, H.; Hauback, B.C.; The Journal of Physical Chemistry C 115 (2011) 23591–; doi:10.1021/jp205105j

data_1501757
_publ_section_title
;
 Synthesis, Crystal Structure, and Thermal Properties of the First
 Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl
;
_journal_issue                   47
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23591
_journal_paper_doi               10.1021/jp205105j
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'B3 Ce Cl D12 Li'
_chemical_formula_weight         239.111
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             2011-01-26
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2011-01-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   11.5917(1)
_cell_length_b                   11.5917(1)
_cell_length_c                   11.5917(1)
_cell_volume                     1557.55(2)
_cod_data_source_file            jp205105j_si_001.cif
_cod_data_source_block           LI-CE-B-CL-COMB
_cod_original_cell_volume        1557.5(0)
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        'Ce B3 D12 Cl Li'
_cod_database_code               1501757
Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl
Frommen, C.; Sørby, M.H.; Ravindran, P.; Vajeeston, P.; Fjellvåg, H.; Hauback, B.C.; The Journal of Physical Chemistry C 115 (2011) 23591–; doi:10.1021/jp205105j

data_1501758
_publ_section_title
;
 Synthesis, Crystal Structure, and Thermal Properties of the First
 Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl
;
_journal_issue                   47
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23591
_journal_paper_doi               10.1021/jp205105j
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'B3 Ce Cl D12 Li'
_chemical_formula_weight         239.111
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             2011-05-30
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2011-05-30
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   11.665(1)
_cell_length_b                   11.665(1)
_cell_length_c                   11.665(1)
_cell_volume                     1587.3(2)
_cod_data_source_file            jp205105j_si_002.cif
_cod_data_source_block           LI-CE-B-CL-COMB
_cod_original_cell_volume        1587.3(4)
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        'Ce B3 D12 Cl Li'
_cod_database_code               1501758
Spontaneous and selective CO2 sorption under ambient conditions in seemingly nonporous molecular crystal of azacalix[5]arene pentamethyl ether.
Tsue, Hirohito; Ono, Kohei; Tokita, Satoshi; Ishibashi, Koichi; Matsui, Kazuhiro; Takahashi, Hiroki; Miyata, Kazuyuki; Takahashi, Daisuke; Tamura, Rui; Organic letters 13 (2011) 490–493; doi:10.1021/ol102829h

data_1501919
_publ_section_title
;
 Spontaneous and selective CO2 sorption under ambient conditions in
 seemingly nonporous molecular crystal of azacalix[5]arene pentamethyl
 ether.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              490
_journal_page_last               493
_journal_paper_doi               10.1021/ol102829h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C55 H75 N5 O5'
_chemical_formula_weight         886.23
_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'
_audit_creation_date             2010-08-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.3741
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.1150
_cell_length_b                   13.1050
_cell_length_c                   26.8951
_cell_measurement_temperature    298(2)
_cell_volume                     5690.762
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_radiation_wavelength     1.0024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9033
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.75
_reflns_number_total             5988
_cod_data_source_file            ol102829h_si_002.cif
_cod_data_source_block           cmpd_3
_cod_original_cell_volume        5690.761
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1501919