#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/15/1501503.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_1501503
loop_
_publ_author_name
'Singh, Akhilesh Kumar'
'Pandey, Dhananjai'
'Zaharko, Oksana'
_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]0.75-[PbTiO3]0.25'
_chemical_formula_sum            'Mg0.25 Nb0.5 O3 Pb Ti0.25'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.248(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7022(3)
_cell_length_b                   5.6815(4)
_cell_length_c                   4.0167(3)
_cell_volume                     130.128(15)
_diffrn_ambient_temperature      80
_journal_article_reference       024101
_journal_pages_number            18
_cod_data_source_file            PMN0_25PT_Cm_DC32.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb1 Mg0.25 Nb0.5 Ti0.25 O3'
_cod_database_code               1501503
loop_
_symmetry_equiv_pos_as_xyz
'x, -y, z'
'x, y, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Pb1 Pb2+ 0.007(1) 0.027(1) 0.038(2) 0. 0.009(1) 0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Pb1 Pb2+ 2 a 0. 0. 0. 1. 0 0
Ti1 Ti4+ 2 a 0.532(1) 0. 0.474(2) 0.25 0 0.37(3)
Nb1 Nb5+ 2 a 0.532(1) 0. 0.474(2) 0.5 0 0.37(3)
Mg1 Mg2+ 2 a 0.532(1) 0. 0.474(2) 0.25 0 0.37(3)
O1 O2- 2 a 0.5714(9) 0. -0.037(2) 1. 0 0.73(4)
O2 O2- 4 b 0.272(1) 0.2530(6) 0.495(2) 1. 0 0.85(2)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2
Nb5+ 5
O2- -2
Pb2+ 2
Ti4+ 4
