data_2002309
_publ_section_title
;
Praeparation von Sr Ni O2-Einkristallen mit eben koordiniertem Nickel
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1002/zaac.19764260207
_journal_volume                  426
_journal_year                    1976
_chemical_formula_structural     'Sr Ni O2'
_chemical_formula_sum            'Ni O2 Sr'
_chemical_name_systematic        'Strontium nickel oxide'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.581
_cell_length_b                   16.362
_cell_length_c                   3.915
_cell_volume                     229.4
_exptl_crystal_density_meas      5.14
_refine_ls_R_factor_all          0.103
_cod_database_code               2002309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,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
Sr1 Sr2+ 4 c 0. 0.331 0.25 1. 0 d
Ni1 Ni2+ 4 c 0. 0.061 0.25 1. 0 d
O1 O2- 4 c 0. 0.945 0.25 1. 0 d
O2 O2- 4 c 0. 0.181 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ni2+ 2.000
O2- -2.000
