The crystal structure described by MgCu3(NiO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(4), and one O(6) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the third Ni site, Ni(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(12), one O(2), one O(5), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(10), one O(12), one O(4), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(11), one O(5), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ni(2), one Ni(4), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ni(2), one Ni(4), and one Cu(2) atom to form corner-sharing OMgCuNi2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), one Ni(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(4), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), one Ni(4), and one Cu(1) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Ni(3), one Ni(4), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 tetrahedra. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), and one Cu(1) atom. In the eleventh O site, O(11) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mg(1), one Ni(1), one Ni(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.266
_cell_length_c   6.290
_cell_angle_alpha   109.384
_cell_angle_beta   109.464
_cell_angle_gamma   109.431
_symmetry_Int_Tables_number   1
_cell_volume   190.330
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.948  0.981  0.923  1.0
  Cu  Cu1  1  0.485  0.492  0.979  1.0
  Cu  Cu2  1  0.986  0.496  0.481  1.0
  Cu  Cu3  1  0.493  0.993  0.486  1.0
  Ni  Ni4  1  0.988  0.995  0.475  1.0
  Ni  Ni5  1  0.988  0.497  0.982  1.0
  Ni  Ni6  1  0.480  0.487  0.476  1.0
  Ni  Ni7  1  0.485  0.993  0.982  1.0
  O  O8  1  0.836  0.284  0.120  1.0
  O  O9  1  0.134  0.708  0.842  1.0
  O  O10  1  0.795  0.665  0.460  1.0
  O  O11  1  0.287  0.466  0.143  1.0
  O  O12  1  0.472  0.163  0.295  1.0
  O  O13  1  0.132  0.821  0.297  1.0
  O  O14  1  0.674  0.854  0.143  1.0
  O  O15  1  0.519  0.825  0.679  1.0
  O  O16  1  0.181  0.334  0.514  1.0
  O  O17  1  0.684  0.518  0.815  1.0
  O  O18  1  0.854  0.161  0.678  1.0
  O  O19  1  0.297  0.130  0.815  1.0
[/CIF]
.
The crystal structure described by MgCu3(NiO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(4), and one O(6) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the third Ni site, Ni(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(12), one O(2), one O(5), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(10), one O(12), one O(4), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(11), one O(5), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ni(2), one Ni(4), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Ni(2), one Ni(4), and one Cu(2) atom to form corner-sharing OMgCuNi2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), one Ni(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(4), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), one Ni(4), and one Cu(1) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Ni(3), one Ni(4), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 tetrahedra. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ni(2), one Ni(3), and one Cu(1) atom. In the eleventh O site, O(11) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCuNi2 tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mg(1), one Ni(1), one Ni(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.263
_cell_length_b   6.266
_cell_length_c   6.290
_cell_angle_alpha   109.384
_cell_angle_beta   109.464
_cell_angle_gamma   109.431
_symmetry_Int_Tables_number   1
_cell_volume   190.330
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.948  0.981  0.923  1.0
  Cu  Cu1  1  0.485  0.492  0.979  1.0
  Cu  Cu2  1  0.986  0.496  0.481  1.0
  Cu  Cu3  1  0.493  0.993  0.486  1.0
  Ni  Ni4  1  0.988  0.995  0.475  1.0
  Ni  Ni5  1  0.988  0.497  0.982  1.0
  Ni  Ni6  1  0.480  0.487  0.476  1.0
  Ni  Ni7  1  0.485  0.993  0.982  1.0
  O  O8  1  0.836  0.284  0.120  1.0
  O  O9  1  0.134  0.708  0.842  1.0
  O  O10  1  0.795  0.665  0.460  1.0
  O  O11  1  0.287  0.466  0.143  1.0
  O  O12  1  0.472  0.163  0.295  1.0
  O  O13  1  0.132  0.821  0.297  1.0
  O  O14  1  0.674  0.854  0.143  1.0
  O  O15  1  0.519  0.825  0.679  1.0
  O  O16  1  0.181  0.334  0.514  1.0
  O  O17  1  0.684  0.518  0.815  1.0
  O  O18  1  0.854  0.161  0.678  1.0
  O  O19  1  0.297  0.130  0.815  1.0
[/CIF]
.