The material described by Mg6NiBiO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Bi(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ni(1), and one Bi(1) atom to form OMg4NiBi octahedra that share corners with six equivalent O(1)Mg4NiBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, and edges with four equivalent O(1)Mg4NiBi octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Ni(1) atoms to form OMg4Ni2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Ni2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, edges with four equivalent O(1)Mg4NiBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Ni2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4NiBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg6NiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   4.485
_cell_length_c   4.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.452
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.229  0.000  0.500  1.0
  Mg  Mg3  1  0.771  0.000  0.500  1.0
  Mg  Mg4  1  0.229  0.500  0.000  1.0
  Mg  Mg5  1  0.771  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.230  0.000  0.000  1.0
  O  O9  1  0.770  0.000  0.000  1.0
  O  O10  1  0.249  0.500  0.500  1.0
  O  O11  1  0.751  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Mg6NiBiO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Bi(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Ni(1), and one Bi(1) atom to form OMg4NiBi octahedra that share corners with six equivalent O(1)Mg4NiBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, and edges with four equivalent O(1)Mg4NiBi octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Ni(1) atoms to form OMg4Ni2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Ni2 octahedra, edges with four equivalent O(3)Mg4Ni2 octahedra, edges with four equivalent O(1)Mg4NiBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Ni2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4NiBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg6NiBiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.919
_cell_length_b   4.485
_cell_length_c   4.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.452
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.229  0.000  0.500  1.0
  Mg  Mg3  1  0.771  0.000  0.500  1.0
  Mg  Mg4  1  0.229  0.500  0.000  1.0
  Mg  Mg5  1  0.771  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.230  0.000  0.000  1.0
  O  O9  1  0.770  0.000  0.000  1.0
  O  O10  1  0.249  0.500  0.500  1.0
  O  O11  1  0.751  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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