#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203527
loop_
_publ_author_name
'Harvey, Elizabeth J.'
'Ashbrook, Sharon E.'
'Lumpkin, Gregory R.'
'Redfern, Simon A. T.'
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
La La1 0.27902 0.26421 0.10732 0.825 Uiso 0.001 2
La La2 0.77735 0.26058 0.10775 0.825 Uiso 0.001 2
La La3 0.35253 0.81365 0.39481 0.825 Uiso 0.001 2
La La4 0.8537 0.84719 0.4123 0.825 Uiso 0.001 2
Ti Ti1 0.0302 0.75408 0.11763 1.0 Uiso 0.001 2
Ti Ti2 0.53105 0.76164 0.12084 1.0 Uiso 0.001 2
Ti Ti3 0.0809 0.29755 0.3214 1.0 Uiso 0.001 2
Ti Ti4 0.58328 0.29671 0.32785 1.0 Uiso 0.001 2
O O1 0.78054 0.76236 0.10672 1.0 Uiso 0.001 2
O O2 0.28889 0.75554 0.103 1.0 Uiso 0.001 2
O O3 0.02971 0.03685 0.026 1.0 Uiso 0.001 2
O O4 0.51106 0.05649 0.03181 1.0 Uiso 0.001 2
O O5 0.03082 0.96457 0.19251 1.0 Uiso 0.001 2
O O6 0.54892 0.90302 0.23188 1.0 Uiso 0.001 2
O O7 0.02521 0.45692 0.17978 1.0 Uiso 0.001 2
O O8 0.5609 0.47313 0.18766 1.0 Uiso 0.001 2
O O9 0.02525 0.50621 0.40399 1.0 Uiso 0.001 2
O O10 0.5869 0.52968 0.40142 1.0 Uiso 0.001 2
O O11 0.10948 0.05187 0.42932 1.0 Uiso 0.001 2
O O12 0.60225 0.0893 0.44287 1.0 Uiso 0.001 2
O O13 0.32284 0.36539 0.32022 1.0 Uiso 0.001 2
O O14 0.8486 0.21252 0.32236 1.0 Uiso 0.001 2
Y Y1 0.27902 0.26421 0.10732 0.175 Uiso 0.001 2
Y Y2 0.77735 0.26058 0.10775 0.175 Uiso 0.001 2
Y Y3 0.35253 0.81365 0.39481 0.175 Uiso 0.001 2
Y Y4 0.8537 0.84719 0.4123 0.175 Uiso 0.001 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
La 6.6
Ti 8.0
O 28.0
Y 1.4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_pd_block_diffractogram_id
2006-06-02T17:57|YLATI_0_825_2MK2_H_01|E_Harvey|POLARIS_Bank_C
