#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004123.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_1004123
loop_
_publ_author_name
'Mentre, O'
'Dhaussy, A-C'
'Abraham, F'
'Steinfink, H'
_publ_section_title
;
Effect of iron substitution on the structural, electric, and magnetic
properties in R-type Pb Fex V6-x O11, a frustrated system
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              223
_journal_page_last               233
_journal_paper_doi               10.1006/jssc.1997.7294
_journal_volume                  130
_journal_year                    1997
_chemical_formula_structural     'Pb (Fe0.75 V1.25) Fe V3 O11'
_chemical_formula_sum            'Fe1.75 O11 Pb V4.25'
_chemical_name_systematic        'Lead iron vanadium oxide (1/1.75/4.25/11)'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.742(2)
_cell_length_b                   5.742(2)
_cell_length_c                   13.507(5)
_cell_volume                     385.7
_refine_ls_R_factor_all          0.049
_cod_database_code               1004123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
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_calc_flag
Pb1 Pb2+ 2 b 0.3333 0.6667 0.2214(8) 1. 0 d
V1 V3+ 6 c 0.5094(2) 0.4906(2) -0.0003(8) 1. 0 d
V2 V4+ 2 a 0. 0. 0.1459(9) 0.75 0 d
Fe1 Fe3+ 2 a 0. 0. 0.1459(9) 0.25 0 d
V3 V4+ 2 a 0. 0. 0.3522(9) 0.5 0 d
Fe2 Fe3+ 2 a 0. 0. 0.3522(9) 0.5 0 d
Fe3 Fe3+ 2 b 0.6667 0.3333 0.2703(9) 1. 0 d
O1 O2- 6 c 0.173(1) 0.827(1) 0.081(1) 1. 0 d
O2 O2- 6 c 0.153(1) 0.847(1) 0.75 1. 0 d
O3 O2- 6 c 0.173(1) 0.827(1) 0.421(1) 1. 0 d
O4 O2- 2 b 0.6667 0.3333 0.420(2) 1. 0 d
O5 O2- 2 b 0.6667 0.3333 0.086(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V3+ 3.250
V4+ 4.000
Fe3+ 3.000
O2- -2.000
