The crystal structure described by CaMg6Ni crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form a mixture of distorted face and corner-sharing CaMg10Ni2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), two equivalent Mg(4), and two equivalent Ni(1) atoms. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Mg(4) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1), two equivalent Mg(4), and one Ni(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_CaMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.892
_cell_length_b   6.252
_cell_length_c   6.669
_cell_angle_alpha   117.955
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.172
_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
  Ca  Ca0  1  0.000  0.807  0.613  1.0
  Mg  Mg1  1  0.000  0.336  0.157  1.0
  Mg  Mg2  1  0.000  0.821  0.157  1.0
  Mg  Mg3  1  0.000  0.341  0.682  1.0
  Mg  Mg4  1  0.500  0.200  0.881  1.0
  Mg  Mg5  1  0.500  0.681  0.881  1.0
  Mg  Mg6  1  0.500  0.181  0.363  1.0
  Ni  Ni7  1  0.500  0.633  0.267  1.0
[/CIF]
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The crystal structure described by CaMg6Ni crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form a mixture of distorted face and corner-sharing CaMg10Ni2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), two equivalent Mg(4), and two equivalent Ni(1) atoms. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Mg(4) atoms. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1), two equivalent Mg(4), and one Ni(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_CaMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.892
_cell_length_b   6.252
_cell_length_c   6.669
_cell_angle_alpha   117.955
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.172
_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
  Ca  Ca0  1  0.000  0.807  0.613  1.0
  Mg  Mg1  1  0.000  0.336  0.157  1.0
  Mg  Mg2  1  0.000  0.821  0.157  1.0
  Mg  Mg3  1  0.000  0.341  0.682  1.0
  Mg  Mg4  1  0.500  0.200  0.881  1.0
  Mg  Mg5  1  0.500  0.681  0.881  1.0
  Mg  Mg6  1  0.500  0.181  0.363  1.0
  Ni  Ni7  1  0.500  0.633  0.267  1.0
[/CIF]
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