#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000347.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_1000347
loop_
_publ_author_name
'Lacorre, Ph'
_publ_section_title
;
Passage from T-type to T'-type arrangement by reducing R₄Ni₃O₁₀
to R₄Ni₃O₈ (R=La, Pr, Nd)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              495
_journal_page_last               500
_journal_paper_doi               10.1016/0022-4596(92)90061-Y
_journal_volume                  97
_journal_year                    1992
_chemical_formula_structural     'Nd4 Ni3 O8'
_chemical_formula_sum            'Nd4 Ni3 O8'
_chemical_name_systematic        'Neodymium nickel oxide (4/3/8)'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9171(1)
_cell_length_b                   3.9171(1)
_cell_length_c                   25.307(1)
_cell_volume                     388.3
_refine_ls_R_factor_all          0.027
_cod_database_code               1000347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+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
Nd1 Nd3+ 4 e 0. 0. 0.4339(1) 1. 0 d
Nd2 Nd3+ 4 e 0. 0. 0.2984(1) 1. 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
Ni2 Ni1+ 4 e 0. 0. 0.1248(2) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.1250(4) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni1+ 1.333
O2- -2.000
