The structure described by MgBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-82°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Bi(1) and one O(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.149
_cell_length_b   8.573
_cell_length_c   7.967
_cell_angle_alpha   75.600
_cell_angle_beta   54.905
_cell_angle_gamma   49.495
_symmetry_Int_Tables_number   1
_cell_volume   422.525
_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  0.952  0.548  0.548  1.0
  Mg  Mg1  1  0.702  0.298  0.298  1.0
  Bi  Bi2  1  0.386  0.365  0.883  1.0
  Bi  Bi3  1  0.366  0.883  0.365  1.0
  Bi  Bi4  1  0.885  0.864  0.884  1.0
  Bi  Bi5  1  0.367  0.884  0.864  1.0
  P  P6  1  0.930  0.451  0.018  1.0
  P  P7  1  0.799  0.320  0.649  1.0
  P  P8  1  0.601  0.018  0.451  1.0
  P  P9  1  0.232  0.649  0.320  1.0
  O  O10  1  0.303  0.792  0.691  1.0
  O  O11  1  0.458  0.947  0.037  1.0
  O  O12  1  0.213  0.691  0.792  1.0
  O  O13  1  0.559  0.037  0.947  1.0
  O  O14  1  0.469  0.218  0.606  1.0
  O  O15  1  0.433  0.541  0.310  1.0
  O  O16  1  0.644  0.543  0.781  1.0
  O  O17  1  0.752  0.034  0.238  1.0
  O  O18  1  0.440  0.035  0.446  1.0
  O  O19  1  0.216  0.498  0.273  1.0
  O  O20  1  0.707  0.606  0.218  1.0
  O  O21  1  0.012  0.273  0.498  1.0
  O  O22  1  0.977  0.238  0.034  1.0
  O  O23  1  0.215  0.810  0.171  1.0
  O  O24  1  0.079  0.446  0.035  1.0
  O  O25  1  0.804  0.171  0.810  1.0
  O  O26  1  0.940  0.534  0.817  1.0
  O  O27  1  0.716  0.310  0.541  1.0
  O  O28  1  0.032  0.781  0.543  1.0
  O  O29  1  0.709  0.817  0.534  1.0
[/CIF]
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The structure described by MgBi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-82°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Bi(1) and one O(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.149
_cell_length_b   8.573
_cell_length_c   7.967
_cell_angle_alpha   75.600
_cell_angle_beta   54.905
_cell_angle_gamma   49.495
_symmetry_Int_Tables_number   1
_cell_volume   422.525
_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  0.952  0.548  0.548  1.0
  Mg  Mg1  1  0.702  0.298  0.298  1.0
  Bi  Bi2  1  0.386  0.365  0.883  1.0
  Bi  Bi3  1  0.366  0.883  0.365  1.0
  Bi  Bi4  1  0.885  0.864  0.884  1.0
  Bi  Bi5  1  0.367  0.884  0.864  1.0
  P  P6  1  0.930  0.451  0.018  1.0
  P  P7  1  0.799  0.320  0.649  1.0
  P  P8  1  0.601  0.018  0.451  1.0
  P  P9  1  0.232  0.649  0.320  1.0
  O  O10  1  0.303  0.792  0.691  1.0
  O  O11  1  0.458  0.947  0.037  1.0
  O  O12  1  0.213  0.691  0.792  1.0
  O  O13  1  0.559  0.037  0.947  1.0
  O  O14  1  0.469  0.218  0.606  1.0
  O  O15  1  0.433  0.541  0.310  1.0
  O  O16  1  0.644  0.543  0.781  1.0
  O  O17  1  0.752  0.034  0.238  1.0
  O  O18  1  0.440  0.035  0.446  1.0
  O  O19  1  0.216  0.498  0.273  1.0
  O  O20  1  0.707  0.606  0.218  1.0
  O  O21  1  0.012  0.273  0.498  1.0
  O  O22  1  0.977  0.238  0.034  1.0
  O  O23  1  0.215  0.810  0.171  1.0
  O  O24  1  0.079  0.446  0.035  1.0
  O  O25  1  0.804  0.171  0.810  1.0
  O  O26  1  0.940  0.534  0.817  1.0
  O  O27  1  0.716  0.310  0.541  1.0
  O  O28  1  0.032  0.781  0.543  1.0
  O  O29  1  0.709  0.817  0.534  1.0
[/CIF]
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