LMucko/crystallography-open-database huggingface dataset:
DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs4[H2V10O28].4H2O
Lionel A. Truflandier; Florent Boucher; Christophe Payen; Redouane Hajjar; Yannick Millot; Christian Bonhomme; Nathalie Steunou; Journal of the American Chemical Society 132 (2010) 4653–4668; doi:10.1021/ja908973y

data_4102228
_publ_section_title
;
 DFT-NMR Investigation and 51V 3QMAS Experiments for Probing Surface OH
 Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The
 Case of Cs4[H2V10O28].4H2O
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4653
_journal_page_last               4668
_journal_paper_doi               10.1021/ja908973y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cs2 H5 O16 V5'
_chemical_formula_weight         781.548
_space_group_IT_number           14
_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             06-10-09
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             06-10-09
_cell_angle_alpha                90.000
_cell_angle_beta                 108.100
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.0720
_cell_length_b                   14.0770
_cell_length_c                   11.5280
_cell_volume                     1553.600
_cod_data_source_file            ja908973y_si_002.cif
_cod_data_source_block           111111
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'H5 O16 V5 Cs2'
_cod_database_code               4102228
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501475
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0055(9)
_cell_length_b                   3.9897(8)
_cell_length_c                   4.0426(8)
_cell_volume                     64.60(2)
_journal_article_reference       024101
_journal_pages_number            18
_cod_data_source_file            PMN0_36PT_Pm_DC4.cif
_cod_data_source_block           chateigner4_
_cod_original_sg_symbol_H-M      'P m'
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501475
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501476
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9960(1)
_cell_length_b                   3.9960(1)
_cell_length_c                   4.0492(2)
_cell_volume                     64.658(4)
_diffrn_ambient_temperature      300
_journal_article_reference       024101
_journal_pages_number            18
_cod_data_source_file            PMN0_36PT_P4mm_DC5.cif
_cod_data_source_block           chateigner5_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501476
Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi3VS8
Eugen Dorolti; Laurent Cario; Benoît Corraze; Etienne Janod; Cristian Vaju; Hyun-Joo Koo; Erjun Kan; Myung-Hwan Whangbo; Journal of the American Chemical Society 132 (2010) 5704–5710; doi:10.1021/ja908128b

data_4102353
_publ_section_title
;
 Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the
 New Lacunar Spinel GaTi3VS8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5704
_journal_page_last               5710
_journal_paper_doi               10.1021/ja908128b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ga0.894 S8 Ti3.4 V'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.85577(7)
_cell_length_b                   9.85577(7)
_cell_length_c                   9.85577(7)
_cell_volume                     957.352(12)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.016800
_pd_meas_2theta_range_max        119.93790
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6545
_pd_proc_2theta_range_inc        0.016800
_pd_proc_2theta_range_max        119.9379
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        4.9776
_pd_proc_ls_prof_wR_expected     4.5718
_pd_proc_ls_prof_wR_factor       6.3535
_pd_proc_wavelength              1.540598
_refine_ls_number_parameters     23
_refine_ls_number_reflns         58
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8953
_cod_data_source_file            ja908128b_si_001.cif
_cod_data_source_block           GaV4S8
_cod_original_cell_volume        957.351(11)
_cod_original_formula_sum        'Ga0.894 V Ti3.4 S8'
_cod_database_code               4102353
_pd_proc_ls_prof_cr_factor       24.0003
_pd_proc_ls_prof_cwr_factor      15.9567
_pd_proc_ls_prof_cwr_expected    11.4820
_pd_proc_ls_prof_chi2            1.9313
_pd_proc_ls_prof_echi2           2.1486
Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi3VS8
Eugen Dorolti; Laurent Cario; Benoît Corraze; Etienne Janod; Cristian Vaju; Hyun-Joo Koo; Erjun Kan; Myung-Hwan Whangbo; Journal of the American Chemical Society 132 (2010) 5704–5710; doi:10.1021/ja908128b

data_4102354
_publ_section_title
;
 Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the
 New Lacunar Spinel GaTi3VS8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5704
_journal_page_last               5710
_journal_paper_doi               10.1021/ja908128b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ga1.021 S8 Ti V3'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.721893(20)
_cell_length_b                   9.721893(20)
_cell_length_c                   9.721893(20)
_cell_volume                     918.867(3)
_computing_structure_refinement  FULLPROF
_pd_meas_2theta_range_inc        0.016800
_pd_meas_2theta_range_max        120.00740
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6549
_pd_proc_2theta_range_inc        0.016800
_pd_proc_2theta_range_max        120.0074
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        4.9266
_pd_proc_ls_prof_wR_expected     4.2927
_pd_proc_ls_prof_wR_factor       6.8634
_pd_proc_wavelength              1.540562
_refine_ls_number_parameters     27
_refine_ls_number_reflns         56
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.5761
_cod_data_source_file            ja908128b_si_003_1.cif
_cod_data_source_block           GaV4S8
_cod_original_formula_sum        'Ga1.021 V3 Ti S8'
_cod_database_code               4102354
_pd_proc_ls_prof_cr_factor       30.1926
_pd_proc_ls_prof_cwr_factor      18.9506
_pd_proc_ls_prof_cwr_expected    11.8527
_pd_proc_ls_prof_chi2            2.5563
_pd_proc_ls_prof_echi2           3.0886
Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi3VS8
Eugen Dorolti; Laurent Cario; Benoît Corraze; Etienne Janod; Cristian Vaju; Hyun-Joo Koo; Erjun Kan; Myung-Hwan Whangbo; Journal of the American Chemical Society 132 (2010) 5704–5710; doi:10.1021/ja908128b

data_4102355
_publ_section_title
;
 Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the
 New Lacunar Spinel GaTi3VS8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5704
_journal_page_last               5710
_journal_paper_doi               10.1021/ja908128b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'O2 Ti'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.58878(15)
_cell_length_b                   4.58878(15)
_cell_length_c                   2.95756(18)
_cell_volume                     62.277(5)
_pd_meas_2theta_range_inc        0.016800
_pd_meas_2theta_range_max        120.00740
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.016800
_pd_proc_2theta_range_max        120.0074
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        4.9266
_pd_proc_ls_prof_wR_expected     4.2927
_pd_proc_ls_prof_wR_factor       6.8634
_pd_proc_wavelength              1.540562
_refine_ls_number_parameters     27
_refine_ls_number_reflns         34
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            31.8903
_cod_data_source_file            ja908128b_si_003_2.cif
_cod_data_source_block           TiO2
_cod_original_formula_sum        'Ti O2'
_cod_database_code               4102355
_pd_proc_ls_prof_cr_factor       30.1926
_pd_proc_ls_prof_cwr_factor      18.9506
_pd_proc_ls_prof_cwr_expected    11.8527
_pd_proc_ls_prof_chi2            2.5563
_pd_proc_ls_prof_echi2           3.0886
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501477
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9948(1)
_cell_length_b                   3.9948(1)
_cell_length_c                   4.0513(2)
_cell_volume                     64.652(4)
_diffrn_ambient_temperature      275
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC6.cif
_cod_data_source_block           chateigner6_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501477
_journal_article_numberofpages   18
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501478
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9938(1)
_cell_length_b                   3.9938(1)
_cell_length_c                   4.0532(2)
_cell_volume                     64.650(4)
_diffrn_ambient_temperature      245
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC7.cif
_cod_data_source_block           chateigner7_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501478
_journal_article_numberofpages   18
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501479
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0010(1)
_cell_length_b                   4.0010(1)
_cell_length_c                   4.0411(2)
_cell_volume                     64.690(4)
_diffrn_ambient_temperature      350
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC8.cif
_cod_data_source_block           chateigner8_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501479
_journal_article_numberofpages   18
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501480
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0024(1)
_cell_length_b                   4.0024(1)
_cell_length_c                   4.0393(1)
_cell_volume                     64.706(3)
_diffrn_ambient_temperature      375
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC9.cif
_cod_data_source_block           chateigner9_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501480
_journal_article_numberofpages   18
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501481
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0083(2)
_cell_length_b                   4.0083(2)
_cell_length_c                   4.0290(2)
_cell_volume                     64.732(6)
_diffrn_ambient_temperature      430
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC10.cif
_cod_data_source_block           chateigner10_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501481
_journal_article_numberofpages   18
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501482
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.64-[PbTiO3]0.36'
_chemical_formula_sum            'Mg0.213 Nb0.427 O3 Pb Ti0.36'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0108(1)
_cell_length_b                   4.0108(1)
_cell_length_c                   4.0237(2)
_cell_volume                     64.727(4)
_diffrn_ambient_temperature      445
_journal_article_reference       024101
_cod_data_source_file            PMN0_36PT_P4mm_DC11.cif
_cod_data_source_block           chateigner11_
_cod_original_formula_sum        'Pb1 Mg0.213 Nb0.427 Ti0.36 O3'
_cod_database_code               1501482
_journal_article_numberofpages   18
La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt Spin State and Possible Orbital Ordering
Cao Wang; Ming-qiu Tan; Chun-mu Feng; Zhi-feng Ma; Shuai Jiang; Zhu-an Xu; Guang-han Cao; Kazuyuki Matsubayashi; Yoshiya Uwatoko; Journal of the American Chemical Society 132 (2010) 7069–7073; doi:10.1021/ja1001295

data_4102405
_publ_section_title
;
 La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt
 Spin State and Possible Orbital Ordering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7069
_journal_page_last               7073
_journal_paper_doi               10.1021/ja1001295
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'La2 O3'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.957(2)
_cell_length_b                   3.95715
_cell_length_c                   6.138(1)
_cell_volume                     83.24(4)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\\a~1~'
_diffrn_radiation_wavelength     1.54056
_pd_block_id
2010-01-05|PHASE_02|..creator_name..|..instr_name..
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_meas_scan_method             step
_pd_phase_name                   La2O3
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_expected     0.037
_pd_proc_ls_prof_wR_factor       0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    0
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja1001295_si_001_1.cif
_cod_data_source_block           RIETAN_phase_2
_cod_original_cell_volume        83.24(7)
_cod_database_code               4102405