The material structure described by Ni2ZnO5 crystallizes in the triclinic P1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(4), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(9), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one O(1), one O(5), one O(8), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded to one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ni(3), and two equivalent Zn(2) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), and two equivalent Zn(1) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(3), two equivalent Ni(4), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(4), two equivalent Ni(3), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Zn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Zn(2) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Zn(2) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.285
_cell_length_b   4.905
_cell_length_c   11.166
_cell_angle_alpha   90.187
_cell_angle_beta   90.139
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   179.920
_cell_formula_units_Z   2
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  0.751  0.913  0.249  1.0
  Zn  Zn1  1  0.250  0.086  0.751  1.0
  Ni  Ni2  1  0.251  0.443  0.101  1.0
  Ni  Ni3  1  0.750  0.555  0.900  1.0
  Ni  Ni4  1  0.753  0.554  0.601  1.0
  Ni  Ni5  1  0.252  0.443  0.400  1.0
  O  O6  1  0.752  0.399  0.750  1.0
  O  O7  1  0.251  0.599  0.250  1.0
  O  O8  1  0.751  0.620  0.067  1.0
  O  O9  1  0.248  0.378  0.934  1.0
  O  O10  1  0.751  0.620  0.434  1.0
  O  O11  1  0.254  0.377  0.566  1.0
  O  O12  1  0.245  0.086  0.350  1.0
  O  O13  1  0.764  0.911  0.651  1.0
  O  O14  1  0.735  0.912  0.851  1.0
  O  O15  1  0.257  0.085  0.150  1.0
[/CIF]
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The material structure described by Ni2ZnO5 crystallizes in the triclinic P1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(4), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(9), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the third Ni site, Ni(3) is bonded to one O(1), one O(5), one O(8), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded to one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms. In the second Zn site, Zn(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ni(3), and two equivalent Zn(2) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), and two equivalent Zn(1) atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(3), two equivalent Ni(4), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(4), two equivalent Ni(3), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Zn(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Zn(2) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Zn(2) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.285
_cell_length_b   4.905
_cell_length_c   11.166
_cell_angle_alpha   90.187
_cell_angle_beta   90.139
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   179.920
_cell_formula_units_Z   2
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  0.751  0.913  0.249  1.0
  Zn  Zn1  1  0.250  0.086  0.751  1.0
  Ni  Ni2  1  0.251  0.443  0.101  1.0
  Ni  Ni3  1  0.750  0.555  0.900  1.0
  Ni  Ni4  1  0.753  0.554  0.601  1.0
  Ni  Ni5  1  0.252  0.443  0.400  1.0
  O  O6  1  0.752  0.399  0.750  1.0
  O  O7  1  0.251  0.599  0.250  1.0
  O  O8  1  0.751  0.620  0.067  1.0
  O  O9  1  0.248  0.378  0.934  1.0
  O  O10  1  0.751  0.620  0.434  1.0
  O  O11  1  0.254  0.377  0.566  1.0
  O  O12  1  0.245  0.086  0.350  1.0
  O  O13  1  0.764  0.911  0.651  1.0
  O  O14  1  0.735  0.912  0.851  1.0
  O  O15  1  0.257  0.085  0.150  1.0
[/CIF]
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