The material structure described by MgHg2(BiO3)4 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent Hg(1)O6 octahedra and edges with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. Hg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form HgO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra,  an edgeedge with one Hg(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra,  an edgeedge with one Hg(1)O6 octahedra,  an edgeedge with one Bi(1)O6 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Hg(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Hg(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Hg(1), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_MgHg2(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   5.336
_cell_length_c   10.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.602
_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  0.750  1.0
  Hg  Hg1  1  0.000  0.000  0.003  1.0
  Hg  Hg2  1  0.500  0.500  0.497  1.0
  Bi  Bi3  1  0.000  0.000  0.323  1.0
  Bi  Bi4  1  0.000  0.000  0.649  1.0
  Bi  Bi5  1  0.500  0.500  0.177  1.0
  Bi  Bi6  1  0.500  0.500  0.851  1.0
  O  O7  1  0.192  0.781  0.817  1.0
  O  O8  1  0.204  0.796  0.175  1.0
  O  O9  1  0.180  0.810  0.493  1.0
  O  O10  1  0.310  0.320  0.007  1.0
  O  O11  1  0.296  0.296  0.325  1.0
  O  O12  1  0.281  0.308  0.683  1.0
  O  O13  1  0.704  0.704  0.325  1.0
  O  O14  1  0.719  0.692  0.683  1.0
  O  O15  1  0.690  0.680  0.007  1.0
  O  O16  1  0.820  0.190  0.493  1.0
  O  O17  1  0.796  0.204  0.175  1.0
  O  O18  1  0.808  0.219  0.817  1.0
[/CIF]
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The material structure described by MgHg2(BiO3)4 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent Hg(1)O6 octahedra and edges with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 65°. Hg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form HgO6 octahedra that share corners with four equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra,  an edgeedge with one Hg(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with four equivalent Hg(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra,  an edgeedge with one Hg(1)O6 octahedra,  an edgeedge with one Bi(1)O6 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Hg(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Hg(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Hg(1), one Bi(1), and one Bi(2) atom. is represented by the CIF card [CIF]
data_MgHg2(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   5.336
_cell_length_c   10.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.602
_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  0.750  1.0
  Hg  Hg1  1  0.000  0.000  0.003  1.0
  Hg  Hg2  1  0.500  0.500  0.497  1.0
  Bi  Bi3  1  0.000  0.000  0.323  1.0
  Bi  Bi4  1  0.000  0.000  0.649  1.0
  Bi  Bi5  1  0.500  0.500  0.177  1.0
  Bi  Bi6  1  0.500  0.500  0.851  1.0
  O  O7  1  0.192  0.781  0.817  1.0
  O  O8  1  0.204  0.796  0.175  1.0
  O  O9  1  0.180  0.810  0.493  1.0
  O  O10  1  0.310  0.320  0.007  1.0
  O  O11  1  0.296  0.296  0.325  1.0
  O  O12  1  0.281  0.308  0.683  1.0
  O  O13  1  0.704  0.704  0.325  1.0
  O  O14  1  0.719  0.692  0.683  1.0
  O  O15  1  0.690  0.680  0.007  1.0
  O  O16  1  0.820  0.190  0.493  1.0
  O  O17  1  0.796  0.204  0.175  1.0
  O  O18  1  0.808  0.219  0.817  1.0
[/CIF]
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