The material structure described by MgBi2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Mg(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Bi(1)O6 octahedra and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 36-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Mg(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   5.819
_cell_length_c   7.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.280
_cell_formula_units_Z   2
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  0.539  0.325  0.500  1.0
  Mg  Mg1  1  0.039  0.675  0.000  1.0
  Bi  Bi2  1  0.509  0.760  0.749  1.0
  Bi  Bi3  1  0.009  0.240  0.751  1.0
  Bi  Bi4  1  0.009  0.240  0.249  1.0
  Bi  Bi5  1  0.509  0.760  0.251  1.0
  O  O6  1  0.663  0.081  0.319  1.0
  O  O7  1  0.163  0.919  0.181  1.0
  O  O8  1  0.780  0.514  0.668  1.0
  O  O9  1  0.280  0.486  0.832  1.0
  O  O10  1  0.280  0.486  0.168  1.0
  O  O11  1  0.780  0.514  0.332  1.0
  O  O12  1  0.163  0.919  0.819  1.0
  O  O13  1  0.663  0.081  0.681  1.0
  O  O14  1  0.174  0.210  0.500  1.0
  O  O15  1  0.674  0.790  0.000  1.0
  O  O16  1  0.391  0.670  0.500  1.0
  O  O17  1  0.891  0.330  0.000  1.0
[/CIF]
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The material structure described by MgBi2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Mg(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Bi(1)O6 octahedra and edges with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. Bi(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 36-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Mg(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   5.819
_cell_length_c   7.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.280
_cell_formula_units_Z   2
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  0.539  0.325  0.500  1.0
  Mg  Mg1  1  0.039  0.675  0.000  1.0
  Bi  Bi2  1  0.509  0.760  0.749  1.0
  Bi  Bi3  1  0.009  0.240  0.751  1.0
  Bi  Bi4  1  0.009  0.240  0.249  1.0
  Bi  Bi5  1  0.509  0.760  0.251  1.0
  O  O6  1  0.663  0.081  0.319  1.0
  O  O7  1  0.163  0.919  0.181  1.0
  O  O8  1  0.780  0.514  0.668  1.0
  O  O9  1  0.280  0.486  0.832  1.0
  O  O10  1  0.280  0.486  0.168  1.0
  O  O11  1  0.780  0.514  0.332  1.0
  O  O12  1  0.163  0.919  0.819  1.0
  O  O13  1  0.663  0.081  0.681  1.0
  O  O14  1  0.174  0.210  0.500  1.0
  O  O15  1  0.674  0.790  0.000  1.0
  O  O16  1  0.391  0.670  0.500  1.0
  O  O17  1  0.891  0.330  0.000  1.0
[/CIF]
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