The material described by Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Zn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(2), two equivalent Ni(1), and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to three equivalent Ni(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ni(1), two equivalent Ni(2), and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.886
_cell_length_b   8.740
_cell_length_c   10.300
_cell_angle_alpha   90.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.784
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.750  0.246  0.340  1.0
  Zn  Zn1  1  0.250  0.755  0.660  1.0
  Zn  Zn2  1  0.750  0.745  0.160  1.0
  Zn  Zn3  1  0.250  0.255  0.840  1.0
  Ni  Ni4  1  0.250  0.415  0.100  1.0
  Ni  Ni5  1  0.750  0.085  0.600  1.0
  Ni  Ni6  1  0.250  0.915  0.400  1.0
  Ni  Ni7  1  0.750  0.585  0.900  1.0
  Ni  Ni8  1  0.750  0.561  0.384  1.0
  Ni  Ni9  1  0.250  0.439  0.616  1.0
  Ni  Ni10  1  0.750  0.061  0.116  1.0
  Ni  Ni11  1  0.250  0.939  0.884  1.0
  O  O12  1  0.250  0.904  0.074  1.0
  O  O13  1  0.750  0.096  0.926  1.0
  O  O14  1  0.250  0.404  0.426  1.0
  O  O15  1  0.750  0.596  0.574  1.0
  O  O16  1  0.250  0.027  0.711  1.0
  O  O17  1  0.750  0.973  0.289  1.0
  O  O18  1  0.250  0.527  0.789  1.0
  O  O19  1  0.750  0.473  0.212  1.0
  O  O20  1  0.250  0.619  0.032  1.0
  O  O21  1  0.750  0.381  0.968  1.0
  O  O22  1  0.250  0.119  0.468  1.0
  O  O23  1  0.750  0.881  0.532  1.0
  O  O24  1  0.750  0.788  0.825  1.0
  O  O25  1  0.250  0.212  0.175  1.0
  O  O26  1  0.250  0.712  0.325  1.0
  O  O27  1  0.750  0.288  0.675  1.0
[/CIF]
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The material described by Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Zn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ni(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(2), two equivalent Ni(1), and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to three equivalent Ni(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ni(1), two equivalent Ni(2), and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Zn(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.886
_cell_length_b   8.740
_cell_length_c   10.300
_cell_angle_alpha   90.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.784
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.750  0.246  0.340  1.0
  Zn  Zn1  1  0.250  0.755  0.660  1.0
  Zn  Zn2  1  0.750  0.745  0.160  1.0
  Zn  Zn3  1  0.250  0.255  0.840  1.0
  Ni  Ni4  1  0.250  0.415  0.100  1.0
  Ni  Ni5  1  0.750  0.085  0.600  1.0
  Ni  Ni6  1  0.250  0.915  0.400  1.0
  Ni  Ni7  1  0.750  0.585  0.900  1.0
  Ni  Ni8  1  0.750  0.561  0.384  1.0
  Ni  Ni9  1  0.250  0.439  0.616  1.0
  Ni  Ni10  1  0.750  0.061  0.116  1.0
  Ni  Ni11  1  0.250  0.939  0.884  1.0
  O  O12  1  0.250  0.904  0.074  1.0
  O  O13  1  0.750  0.096  0.926  1.0
  O  O14  1  0.250  0.404  0.426  1.0
  O  O15  1  0.750  0.596  0.574  1.0
  O  O16  1  0.250  0.027  0.711  1.0
  O  O17  1  0.750  0.973  0.289  1.0
  O  O18  1  0.250  0.527  0.789  1.0
  O  O19  1  0.750  0.473  0.212  1.0
  O  O20  1  0.250  0.619  0.032  1.0
  O  O21  1  0.750  0.381  0.968  1.0
  O  O22  1  0.250  0.119  0.468  1.0
  O  O23  1  0.750  0.881  0.532  1.0
  O  O24  1  0.750  0.788  0.825  1.0
  O  O25  1  0.250  0.212  0.175  1.0
  O  O26  1  0.250  0.712  0.325  1.0
  O  O27  1  0.750  0.288  0.675  1.0
[/CIF]
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