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_7203518
_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_sum            'La0.23 O7 Ti2 Y1.73'
_chemical_formula_weight         392.95
_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                   10.1347(8)
_cell_length_b                   10.1347
_cell_length_c                   10.1347
_cell_volume                     1040.96(8)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'TOF, ISIS, RAL'
_diffrn_source                   'Spallation source'
_diffrn_source_type              'ISIS W target'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_phase2|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY0.4LA1.6TI2O7MK5_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        1040.96(23)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203518
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_7203519
_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     Y0.05La1.95Ti2O7
_chemical_formula_sum            'La1.95 O7 Ti2 Y0.05'
_chemical_formula_weight         483.11
_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             2006-06-02T17:18
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:18 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.633(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.80068(21)
_cell_length_b                   5.54031(14)
_cell_length_c                   13.0072(5)
_cell_volume                     555.78(3)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:18|REVY0.05LA1.95TI2O7M|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.05LA1.95'
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.67
_refine_ls_shift/su_mean         0.67
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY0.05LA1.95TI2O7M_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        555.778(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203519
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_7203520
_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_sum            'La1.94 O7 Ti2.07'
_chemical_formula_weight         481.35
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Titanate'
_chemical_name_systematic        'Lanthanum 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                 98.658(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.80896(10)
_cell_length_b                   5.54608(7)
_cell_length_c                   13.01425(22)
_cell_volume                     557.213(15)
_computing_structure_refinement  GSAS
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif'
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.34
_refine_ls_shift/su_mean         0.06
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVLA2TI2O7MK3_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        557.213(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203520
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_7203521
_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     Y1.95La0.05Ti2O7
_chemical_formula_sum            'La0.05 O7 Ti2 Y1.95'
_chemical_formula_weight         388.11
_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             2006-06-02T17:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:49 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                   10.10199(11)
_cell_length_b                   10.10199
_cell_length_c                   10.10199
_cell_volume                     1030.910(11)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:49|YLATI_0_025_2MK2|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.80
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_025_2MK2_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        1030.911(34)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203521
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_7203522
_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     Y1.9La0.1Ti2O7
_chemical_formula_sum            'La0.1 O7 Ti2 Y1.9'
_chemical_formula_weight         390.61
_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'
_audit_creation_date             2006-06-02T17:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:49 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                   10.10484(12)
_cell_length_b                   10.10484
_cell_length_c                   10.10484
_cell_volume                     1031.783(12)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:49|YLATI_0_05_2MK2|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_05_2MK2_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        1031.78(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'La0.10 O7 Ti2 Y1.90'
_cod_database_code               7203522
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_7203523
_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     Y1.8La0.2Ti2O7
_chemical_formula_sum            'La0.2 O7 Ti2 Y1.8'
_chemical_formula_weight         395.61
_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'
_audit_creation_date             2006-06-02T17:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:50 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                   10.10901(4)
_cell_length_b                   10.10901
_cell_length_c                   10.10901
_cell_volume                     1033.061(4)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:50|YLATI_0_1_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_1_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        1033.060(12)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'La0.20 O7 Ti2 Y1.80'
_cod_database_code               7203523
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_7203524
_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     Y1.75La0.25Ti2O7
_chemical_formula_sum            'La0.25 O7 Ti2 Y1.75'
_chemical_formula_weight         398.11
_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             2006-06-02T17:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:51 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                   10.11306(6)
_cell_length_b                   10.11306
_cell_length_c                   10.11306
_cell_volume                     1034.303(6)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:51|YLATI_0_125_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_125_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        1034.302(17)
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               7203524
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_7203525
_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     Y1.7La0.3Ti2O7
_chemical_formula_sum            'La0.3 O7 Ti2 Y1.7'
_chemical_formula_weight         400.61
_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'
_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                   10.11981(6)
_cell_length_b                   10.11981
_cell_length_c                   10.11981
_cell_volume                     1036.375(6)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:52|YLATI_0_15_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   0.84
_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_15_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        1036.374(17)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'La0.30 O7 Ti2 Y1.70'
_cod_database_code               7203525