#------------------------------------------------------------------------------
#$Date: 2017-05-25 03:58:42 +0200 (jue 25 de may de 2017) $
#$Revision: 196961 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/31/7043105.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_7043105
loop_
_publ_author_name
'Whittle, Thomas A.'
'Brant, William R.'
'Hester, James R.'
'Gu, Qinfen'
'Schmid, Siegbert'
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.48 Zr0.12'
_chemical_formula_weight         189.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5950(3)
_cell_length_b                   5.5950(3)
_cell_length_c                   7.9158(9)
_cell_measurement_temperature    293
_cell_volume                     247.80(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.006
_exptl_crystal_density_diffrn    5.071
_exptl_crystal_F_000             345
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.900
_pd_meas_2theta_range_min        2.801
_pd_meas_number_of_points        1416
_pd_proc_2theta_range_max        163.45
_pd_proc_2theta_range_min        6.661
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0393
_pd_proc_ls_prof_wR_expected     0.0104
_pd_proc_ls_prof_wR_factor       0.0547
_refine_ls_goodness_of_fit_all   5.27
_refine_ls_number_constraints    1
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0671
_refine_ls_shift/su_mean         0.0093
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1228
_refine_ls_wR_factor_gt          0.1227
_cod_data_source_file            c7dt00352h6.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043105
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z+1/2
6 x,-y,-z+1/2
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z+1/2
14 -x,y,z+1/2
15 -y,-x,z+1/2
16 y,x,z+1/2
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z
22 x+1/2,-y+1/2,-z
23 y+1/2,x+1/2,-z
24 -y+1/2,-x+1/2,-z
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z
30 -x+1/2,y+1/2,z
31 -y+1/2,-x+1/2,z
32 y+1/2,x+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Sr Sr 0 0.5 0.25 Uiso 0.0093(4) 4 0.8 d
Ti Ti 0 0 0 Uiso 0.0093(10) 4 0.48 d
Zr Zr 0 0 0 Uiso 0.0093(10) 4 0.12 d
Nb Nb 0 0 0 Uiso 0.0093(10) 4 0.4 d
O1 O 0 0 0.25 Uiso 0.0055(6) 4 1 d
O2 O 0.2518(10) 0.7518(10) 0 Uiso 0.0181(5) 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Sr 7.020 International_Tables_Vol_C
Ti -3.438 International_Tables_Vol_C
Zr 7.160 International_Tables_Vol_C
Nb 7.054 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ti O2 Ti 1_565 21_555 179.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O2 Ti 1_565 1.978(5)
O2 Ti 21_555 1.978(5)
loop_
_pd_proc_info_excluded_regions
'from 2.798 to 6.626'
'from 163.542 to 164.064'
