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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306940.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_4306940
loop_
_publ_author_name
'Franziska Rieger'
'Anja-Verena Mudring'
_publ_section_title
;
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone
Pair Distortion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               452
_journal_paper_doi               10.1021/ic061273j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'Tl2 (Te O3)'
_chemical_formula_sum            'O3 Te Tl2'
_chemical_name_systematic        'Dithallium(I) Tellurate(IV)'
_space_group_IT_number           50
_symmetry_Int_Tables_number      50
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_audit_creation_date             1999/11/30
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.600(10)
_cell_length_b                   11.078(6)
_cell_length_c                   5.238(1)
_cell_volume                     963.2(8)
_refine_ls_R_factor_all          0.1087
_cod_data_source_file            ic061273jsi20060710_103927_2.cif
_cod_data_source_block           409430-ICSD
_cod_original_cell_volume        963.24
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'O3 Te1 Tl2'
_cod_database_code               4306940
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y-1/2, z'
2 'x-1/2, -y, z'
3 'x-1/2, y-1/2, -z'
4 '-x, -y, -z'
5 'x, -y-1/2, -z'
6 '-x-1/2, y, -z'
7 '-x-1/2, -y-1/2, z'
8 'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 Tl1+ 0.0305(3) 0.0196(3) 0.0277(3) -.0070(2) -.0007(5) -.0012(6)
Tl2 Tl1+ 0.0241(3) 0.0243(4) 0.0275(3) 0.0012(2) -.0026(5) 0.0028(5)
Te1 Te4+ 0.0210(4) 0.0149(4) 0.0196(4) 0.0004(3) -.0001(7) -.0003(8)
O1 O2- 0.027(4) 0.014(5) 0.038(6) 0.004(4) -.002(5) -.006(7)
O2 O2- 0.017(4) 0.048(8) 0.022(5) 0.001(4) 0.001(4) 0.007(6)
O3 O2- 0.029(5) 0.030(7) 0.027(5) 0.005(5) -.003(4) -.012(6)
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
Tl1 Tl1+ 8 m 0.33198(3) 0.12048(5) 0.75258(14) 1. 0
Tl2 Tl1+ 8 m 0.49543(3) 0.13553(6) 0.24143(12) 1. 0
Te1 Te4+ 8 m 0.66358(5) 0.11395(9) 0.7629(2) 1. 0
O1 O2- 8 m 0.3114(5) 0.0503(9) 0.276(2) 1. 0
O2 O2- 8 m 0.4462(5) 0.8952(12) 0.3134(17) 1. 0
O3 O2- 8 m 0.3445(5) 0.8887(11) 0.8808(18) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
Te4+ 4
Tl1+ 1
