The material structure described by Mg6ZrNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Zr(1), and one Ni(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3) and two equivalent Ni(1) atoms. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted ZrMg10Ni2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   5.885
_cell_length_c   6.403
_cell_angle_alpha   117.360
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.276
_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  0.500  0.677  0.862  1.0
  Mg  Mg1  1  0.500  0.185  0.862  1.0
  Mg  Mg2  1  0.000  0.830  0.165  1.0
  Mg  Mg3  1  1.000  0.335  0.165  1.0
  Mg  Mg4  1  0.000  0.334  0.668  1.0
  Mg  Mg5  1  0.000  0.805  0.609  1.0
  Ni  Ni6  1  0.500  0.651  0.302  1.0
  Zr  Zr7  1  0.500  0.183  0.366  1.0
[/CIF]
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The material structure described by Mg6ZrNi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Mg(3), two equivalent Zr(1), and one Ni(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Mg(3), two equivalent Zr(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form distorted MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Zr2 cuboctahedra, edges with four equivalent Zr(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3) and two equivalent Ni(1) atoms. Zr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted ZrMg10Ni2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(3)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Zr2 cuboctahedra, and faces with two equivalent Zr(1)Mg10Ni2 cuboctahedra. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   5.885
_cell_length_c   6.403
_cell_angle_alpha   117.360
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.276
_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  0.500  0.677  0.862  1.0
  Mg  Mg1  1  0.500  0.185  0.862  1.0
  Mg  Mg2  1  0.000  0.830  0.165  1.0
  Mg  Mg3  1  1.000  0.335  0.165  1.0
  Mg  Mg4  1  0.000  0.334  0.668  1.0
  Mg  Mg5  1  0.000  0.805  0.609  1.0
  Ni  Ni6  1  0.500  0.651  0.302  1.0
  Zr  Zr7  1  0.500  0.183  0.366  1.0
[/CIF]
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