data_1006139
_chemical_name_systematic
;
Neodymium strontium nickel oxide (1.8/0.2/1/3.7)
;
_chemical_formula_structural       '(Nd1.8 Sr0.2) (Ni O3.7)'
_chemical_formula_sum              'Nd1.8 Ni O3.7 Sr.2'
_publ_section_title
;
Crystal structure and microstructure of Nd1.8 Sr0.2 NiO3.72: a K2 Ni F4-
type nickelate with monoclinic symmetry and ordered oxygen vacancies
;
loop_
_publ_author_name
  'Medarde, M'
  'Rodriguez-Carvajal, J'
  'Vallet-Regi, M'
  'Gonzalez-Calbet, J M'
  'Alonso, J'
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_coden_ASTM                PRBMDO
_journal_volume                    49
_journal_year                      1994
_journal_page_first                8591
_journal_page_last                 8599
_journal_issue                     13
_cell_length_a                     5.3473(5)
_cell_length_b                     5.4554(5)
_cell_length_c                     12.275(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90.782(5)
_cell_volume                       358.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B 1 1 2/n'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,1/2+y,-z'
  '1/2+x,y,1/2+z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2-z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Sr2+   2.000
  Ni2+   1.600
  O2-   -2.000
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+   8 f 0. -0.009(1) 0.3625(3) 0.9  0 d
  Sr1   Sr2+   8 f 0. -0.009(1) 0.3625(3) 0.1  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    4 e 0.25 0.25 -0.011(1) 0.76  0 d
  O2    O2-    4 e 0.25 0.25 0.489(1) 0.94  0 d
  O3    O2-    8 f 0. 0.054(1) 0.1773(5) 1.  0 d
_refine_ls_R_factor_all            0.0116