The material described by BaBiBO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. Bi(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded to three equivalent Ba(1) and one Bi(1) atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   8.817
_cell_length_c   9.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.427
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.250  0.008  0.817  1.0
  Ba  Ba1  1  0.750  0.492  0.317  1.0
  Ba  Ba2  1  0.750  0.992  0.183  1.0
  Ba  Ba3  1  0.250  0.508  0.683  1.0
  Bi  Bi4  1  0.750  0.305  0.939  1.0
  Bi  Bi5  1  0.250  0.695  0.061  1.0
  Bi  Bi6  1  0.250  0.195  0.439  1.0
  Bi  Bi7  1  0.750  0.805  0.561  1.0
  B  B8  1  0.750  0.200  0.556  1.0
  B  B9  1  0.250  0.800  0.444  1.0
  B  B10  1  0.250  0.300  0.056  1.0
  B  B11  1  0.750  0.700  0.944  1.0
  O  O12  1  0.987  0.706  0.877  1.0
  O  O13  1  0.250  0.812  0.585  1.0
  O  O14  1  0.013  0.794  0.377  1.0
  O  O15  1  0.513  0.706  0.877  1.0
  O  O16  1  0.487  0.794  0.377  1.0
  O  O17  1  0.750  0.575  0.584  1.0
  O  O18  1  0.750  0.688  0.085  1.0
  O  O19  1  0.750  0.188  0.415  1.0
  O  O20  1  0.013  0.294  0.123  1.0
  O  O21  1  0.513  0.206  0.623  1.0
  O  O22  1  0.750  0.075  0.916  1.0
  O  O23  1  0.250  0.925  0.084  1.0
  O  O24  1  0.987  0.206  0.623  1.0
  O  O25  1  0.250  0.425  0.416  1.0
  O  O26  1  0.487  0.294  0.123  1.0
  O  O27  1  0.250  0.312  0.915  1.0
[/CIF]
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The material described by BaBiBO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. Bi(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded to three equivalent Ba(1) and one Bi(1) atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   8.817
_cell_length_c   9.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.427
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.250  0.008  0.817  1.0
  Ba  Ba1  1  0.750  0.492  0.317  1.0
  Ba  Ba2  1  0.750  0.992  0.183  1.0
  Ba  Ba3  1  0.250  0.508  0.683  1.0
  Bi  Bi4  1  0.750  0.305  0.939  1.0
  Bi  Bi5  1  0.250  0.695  0.061  1.0
  Bi  Bi6  1  0.250  0.195  0.439  1.0
  Bi  Bi7  1  0.750  0.805  0.561  1.0
  B  B8  1  0.750  0.200  0.556  1.0
  B  B9  1  0.250  0.800  0.444  1.0
  B  B10  1  0.250  0.300  0.056  1.0
  B  B11  1  0.750  0.700  0.944  1.0
  O  O12  1  0.987  0.706  0.877  1.0
  O  O13  1  0.250  0.812  0.585  1.0
  O  O14  1  0.013  0.794  0.377  1.0
  O  O15  1  0.513  0.706  0.877  1.0
  O  O16  1  0.487  0.794  0.377  1.0
  O  O17  1  0.750  0.575  0.584  1.0
  O  O18  1  0.750  0.688  0.085  1.0
  O  O19  1  0.750  0.188  0.415  1.0
  O  O20  1  0.013  0.294  0.123  1.0
  O  O21  1  0.513  0.206  0.623  1.0
  O  O22  1  0.750  0.075  0.916  1.0
  O  O23  1  0.250  0.925  0.084  1.0
  O  O24  1  0.987  0.206  0.623  1.0
  O  O25  1  0.250  0.425  0.416  1.0
  O  O26  1  0.487  0.294  0.123  1.0
  O  O27  1  0.250  0.312  0.915  1.0
[/CIF]
.