#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/14/1001479.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_1001479
loop_
_publ_author_name
'Labbe, P'
'Ledesert, M'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
Structural peculiarities of two layered cuprates, NdSrCuO~3.5~ and
Nd~1.8~Sr~1.2~Cu~2~O~6-d~elta
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              362
_journal_page_last               369
_journal_paper_doi               10.1016/0022-4596(91)90091-U
_journal_volume                  91
_journal_year                    1991
_chemical_formula_structural     '(Nd Sr) Cu O3.56'
_chemical_formula_sum            'Cu Nd O3.56 Sr'
_chemical_name_systematic
;
Neodymium strontium copper oxide (1/1/1/3.6)
;
_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                   3.7431(4)
_cell_length_b                   3.7431(4)
_cell_length_c                   12.839(1)
_cell_volume                     179.9
_refine_ls_R_factor_all          0.03
_cod_database_code               1001479
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nd1 0.0163(2) 0. 0. 0.0163(2) 0. 0.0129(3)
Sr1 0.0163(2) 0. 0. 0.0163(2) 0. 0.0129(3)
Cu1 0.0112(5) 0. 0. 0.0112(5) 0. 0.0086(7)
O1 0.06(1) 0. 0. 0.007(4) 0. 0.032(6)
O2 0.037(5) 0. 0. 0.037(5) 0. 0.035(7)
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. 0.35812(8) 0.5 0 d
Sr1 Sr2+ 4 e 0. 0. 0.35812(8) 0.5 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 0.86(3) 0 d
O2 O2- 4 e 0. 0. 0.172(1) 0.92(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.120
O2- -2.000
