The material described by MgZr2(BiO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share edges with two equivalent Zr(2)O6 octahedra, edges with two equivalent Bi(2)O6 pentagonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Bi(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Bi(2)O6 pentagonal pyramids. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OZr2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_MgZr2(BiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.480
_cell_length_b   8.219
_cell_length_c   5.404
_cell_angle_alpha   74.243
_cell_angle_beta   99.883
_cell_angle_gamma   73.921
_symmetry_Int_Tables_number   1
_cell_volume   216.916
_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  0.977  0.545  0.727  1.0
  Zr  Zr1  1  0.174  0.153  0.924  1.0
  Zr  Zr2  1  0.819  0.862  0.069  1.0
  Bi  Bi3  1  0.645  0.211  0.395  1.0
  Bi  Bi4  1  0.327  0.846  0.577  1.0
  O  O5  1  0.459  0.072  0.715  1.0
  O  O6  1  0.969  0.072  0.213  1.0
  O  O7  1  0.284  0.351  0.017  1.0
  O  O8  1  0.865  0.351  0.631  1.0
  O  O9  1  0.067  0.688  0.421  1.0
  O  O10  1  0.745  0.688  0.891  1.0
  O  O11  1  0.025  0.956  0.797  1.0
  O  O12  1  0.519  0.956  0.247  1.0
[/CIF]
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The material described by MgZr2(BiO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids, and  an edgeedge with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share edges with two equivalent Zr(2)O6 octahedra, edges with two equivalent Bi(2)O6 pentagonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Bi(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Bi(2)O6 pentagonal pyramids. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OZr2Bi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Zr(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_MgZr2(BiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.480
_cell_length_b   8.219
_cell_length_c   5.404
_cell_angle_alpha   74.243
_cell_angle_beta   99.883
_cell_angle_gamma   73.921
_symmetry_Int_Tables_number   1
_cell_volume   216.916
_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  0.977  0.545  0.727  1.0
  Zr  Zr1  1  0.174  0.153  0.924  1.0
  Zr  Zr2  1  0.819  0.862  0.069  1.0
  Bi  Bi3  1  0.645  0.211  0.395  1.0
  Bi  Bi4  1  0.327  0.846  0.577  1.0
  O  O5  1  0.459  0.072  0.715  1.0
  O  O6  1  0.969  0.072  0.213  1.0
  O  O7  1  0.284  0.351  0.017  1.0
  O  O8  1  0.865  0.351  0.631  1.0
  O  O9  1  0.067  0.688  0.421  1.0
  O  O10  1  0.745  0.688  0.891  1.0
  O  O11  1  0.025  0.956  0.797  1.0
  O  O12  1  0.519  0.956  0.247  1.0
[/CIF]
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