The crystal structure described by MgNiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one As(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ni(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_MgNiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   7.488
_cell_length_c   8.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.484
_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
  Mg  Mg0  1  0.027  0.834  0.679  1.0
  Mg  Mg1  1  0.473  0.166  0.179  1.0
  Mg  Mg2  1  0.973  0.334  0.821  1.0
  Mg  Mg3  1  0.527  0.666  0.321  1.0
  Ni  Ni4  1  0.257  0.756  0.999  1.0
  Ni  Ni5  1  0.243  0.244  0.499  1.0
  Ni  Ni6  1  0.743  0.256  0.501  1.0
  Ni  Ni7  1  0.757  0.744  0.001  1.0
  As  As8  1  0.478  0.111  0.821  1.0
  As  As9  1  0.022  0.889  0.321  1.0
  As  As10  1  0.522  0.611  0.679  1.0
  As  As11  1  0.978  0.389  0.179  1.0
  O  O12  1  0.514  0.921  0.934  1.0
  O  O13  1  0.986  0.079  0.434  1.0
  O  O14  1  0.486  0.421  0.566  1.0
  O  O15  1  0.014  0.579  0.066  1.0
  O  O16  1  0.406  0.268  0.957  1.0
  O  O17  1  0.094  0.732  0.457  1.0
  O  O18  1  0.594  0.768  0.543  1.0
  O  O19  1  0.906  0.232  0.043  1.0
  O  O20  1  0.734  0.147  0.722  1.0
  O  O21  1  0.766  0.853  0.222  1.0
  O  O22  1  0.266  0.647  0.778  1.0
  O  O23  1  0.234  0.353  0.278  1.0
  O  O24  1  0.241  0.090  0.697  1.0
  O  O25  1  0.259  0.910  0.197  1.0
  O  O26  1  0.759  0.590  0.803  1.0
  O  O27  1  0.741  0.410  0.303  1.0
  O  O28  1  0.999  0.873  0.916  1.0
  O  O29  1  0.501  0.127  0.416  1.0
  O  O30  1  0.001  0.373  0.584  1.0
  O  O31  1  0.499  0.627  0.084  1.0
[/CIF]
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The crystal structure described by MgNiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one As(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ni(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_MgNiAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.805
_cell_length_b   7.488
_cell_length_c   8.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.484
_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
  Mg  Mg0  1  0.027  0.834  0.679  1.0
  Mg  Mg1  1  0.473  0.166  0.179  1.0
  Mg  Mg2  1  0.973  0.334  0.821  1.0
  Mg  Mg3  1  0.527  0.666  0.321  1.0
  Ni  Ni4  1  0.257  0.756  0.999  1.0
  Ni  Ni5  1  0.243  0.244  0.499  1.0
  Ni  Ni6  1  0.743  0.256  0.501  1.0
  Ni  Ni7  1  0.757  0.744  0.001  1.0
  As  As8  1  0.478  0.111  0.821  1.0
  As  As9  1  0.022  0.889  0.321  1.0
  As  As10  1  0.522  0.611  0.679  1.0
  As  As11  1  0.978  0.389  0.179  1.0
  O  O12  1  0.514  0.921  0.934  1.0
  O  O13  1  0.986  0.079  0.434  1.0
  O  O14  1  0.486  0.421  0.566  1.0
  O  O15  1  0.014  0.579  0.066  1.0
  O  O16  1  0.406  0.268  0.957  1.0
  O  O17  1  0.094  0.732  0.457  1.0
  O  O18  1  0.594  0.768  0.543  1.0
  O  O19  1  0.906  0.232  0.043  1.0
  O  O20  1  0.734  0.147  0.722  1.0
  O  O21  1  0.766  0.853  0.222  1.0
  O  O22  1  0.266  0.647  0.778  1.0
  O  O23  1  0.234  0.353  0.278  1.0
  O  O24  1  0.241  0.090  0.697  1.0
  O  O25  1  0.259  0.910  0.197  1.0
  O  O26  1  0.759  0.590  0.803  1.0
  O  O27  1  0.741  0.410  0.303  1.0
  O  O28  1  0.999  0.873  0.916  1.0
  O  O29  1  0.501  0.127  0.416  1.0
  O  O30  1  0.001  0.373  0.584  1.0
  O  O31  1  0.499  0.627  0.084  1.0
[/CIF]
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