LMucko/crystallography-open-database huggingface dataset:
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203526
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y1.65La0.35Ti2O7
_chemical_formula_sum            'La0.35 O7 Ti2 Y1.65'
_chemical_formula_weight         403.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2006-06-02T17:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:52 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.12344(6)
_cell_length_b                   10.12344
_cell_length_c                   10.12344
_cell_volume                     1037.491(6)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:52|YLATI_0_175_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.82
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_175_2MK1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1037.491(17)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203526
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203527
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.35La1.65Ti2O7
_chemical_formula_sum            'La1.65 O7 Ti2 Y0.35'
_chemical_formula_weight         468.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Yttrium Titanate'
_chemical_name_systematic        'Lanthanum Yttrium Titanate'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.573(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.77611(19)
_cell_length_b                   5.52192(14)
_cell_length_c                   13.0062(4)
_cell_volume                     552.23(3)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_825_2MK2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        552.236(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203527
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203528
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.35La1.65Ti2O7
_chemical_formula_sum            'La1.65 O7 Ti2 Y0.35'
_chemical_formula_weight         468.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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            8
_cell_length_a                   10.1315(4)
_cell_length_b                   10.1315
_cell_length_c                   10.1315
_cell_volume                     1039.97(4)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:57|YLATI_0_825_2MK2_phase2|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_825_2MK2_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1039.97(13)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203528
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203529
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.3La1.7Ti2O7
_chemical_formula_sum            'La1.7 O7 Ti2 Y0.3'
_chemical_formula_weight         470.61
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Yttrium Titanate'
_chemical_name_systematic        'Lanthanum Yttrium Titanate'
_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_creation_date             2006-06-02T17:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:57 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.628(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.77648(25)
_cell_length_b                   5.52235(18)
_cell_length_c                   13.0065(5)
_cell_volume                     552.24(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:57|YLATI_0_85_2MK1|E_Harvey|Overall
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif'
_refine_ls_goodness_of_fit_all   0.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_85_2MK1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        552.24(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'La1.70 O7 Ti2 Y0.30'
_cod_database_code               7203529
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203530
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.3La1.7Ti2O7
_chemical_formula_sum            'La1.7 O7 Ti2 Y0.3'
_chemical_formula_weight         470.61
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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            8
_cell_length_a                   10.1316(11)
_cell_length_b                   10.1316
_cell_length_c                   10.1316
_cell_volume                     1040.00(11)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:57|YLATI_0_85_2MK1_phase2|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_85_2MK1_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1039.99(34)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'La1.70 O7 Ti2 Y0.30'
_cod_database_code               7203530
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203531
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.25La1.75Ti2O7
_chemical_formula_sum            'La1.75 O7 Ti2 Y0.25'
_chemical_formula_weight         473.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Yttrium Titanate'
_chemical_name_systematic        'Lanthanum Yttrium Titanate'
_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_creation_date             2006-06-02T17:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:58 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.586(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7756(4)
_cell_length_b                   5.52257(27)
_cell_length_c                   13.0015(7)
_cell_volume                     552.04(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:58|YLATI_0_875_2MK1|E_Harvey|Overall
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif'
_refine_ls_goodness_of_fit_all   0.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          5.26
_refine_ls_shift/su_mean         0.38
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_875_2MK1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        552.05(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203531
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203532
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.25La1.75Ti2O7
_chemical_formula_sum            'La1.75 O7 Ti2 Y0.25'
_chemical_formula_weight         473.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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            8
_cell_length_a                   10.1145(24)
_cell_length_b                   10.1145
_cell_length_c                   10.1145
_cell_volume                     1034.7(2)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54058
_diffrn_source                   'Sealed X-ray tube'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:58|YLATI_0_875_2MK1_phase2|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_875_2MK1_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1034.8(8)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203532
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203533
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.2La1.8Ti2O7
_chemical_formula_sum            'La1.8 O7 Ti2 Y0.2'
_chemical_formula_weight         475.61
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Yttrium Titanate'
_chemical_name_systematic        'Lanthanum Yttrium Titanate'
_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_creation_date             2006-06-02T17:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:58 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.620(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7821(4)
_cell_length_b                   5.52664(25)
_cell_length_c                   13.0058(7)
_cell_volume                     553.05(5)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:58|YLATI_0_9_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif'
_refine_ls_goodness_of_fit_all   0.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          3.78
_refine_ls_shift/su_mean         0.34
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_9_2MK1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        553.05(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'La1.80 O7 Ti2 Y0.20'
_cod_database_code               7203533