The compound described by BaBi4O7 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(6), and two equivalent O(7) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(7), and two equivalent O(1) atoms. In the third Bi site, Bi(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the fourth Bi site, Bi(4) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Bi(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa2Bi2 tetrahedra that share corners with two equivalent O(2)Ba2Bi2 tetrahedra and edges with two equivalent O(3)BaBi3 trigonal pyramids. In the third O site, O(3) is bonded to one Ba(1), one Bi(4), and two equivalent Bi(3) atoms to form distorted OBaBi3 trigonal pyramids that share corners with two equivalent O(3)BaBi3 trigonal pyramids and edges with two equivalent O(2)Ba2Bi2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Bi(2), and one Bi(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(3) and two equivalent Bi(4) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one Ba(1) and one Bi(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.792
_cell_length_b   7.792
_cell_length_c   8.764
_cell_angle_alpha   80.994
_cell_angle_beta   80.994
_cell_angle_gamma   33.295
_symmetry_Int_Tables_number   1
_cell_volume   288.173
_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
  Ba  Ba0  1  0.480  0.480  0.298  1.0
  Bi  Bi1  1  0.397  0.397  0.929  1.0
  Bi  Bi2  1  0.877  0.877  0.622  1.0
  Bi  Bi3  1  0.143  0.143  0.543  1.0
  Bi  Bi4  1  0.743  0.743  0.239  1.0
  O  O5  1  0.402  0.402  0.669  1.0
  O  O6  1  0.012  0.012  0.480  1.0
  O  O7  1  0.653  0.653  0.464  1.0
  O  O8  1  0.869  0.869  0.305  1.0
  O  O9  1  0.218  0.218  0.313  1.0
  O  O10  1  0.517  0.517  0.006  1.0
  O  O11  1  0.905  0.905  0.854  1.0
[/CIF]
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The compound described by BaBi4O7 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(6), and two equivalent O(7) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(7), and two equivalent O(1) atoms. In the third Bi site, Bi(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the fourth Bi site, Bi(4) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Bi(1), and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa2Bi2 tetrahedra that share corners with two equivalent O(2)Ba2Bi2 tetrahedra and edges with two equivalent O(3)BaBi3 trigonal pyramids. In the third O site, O(3) is bonded to one Ba(1), one Bi(4), and two equivalent Bi(3) atoms to form distorted OBaBi3 trigonal pyramids that share corners with two equivalent O(3)BaBi3 trigonal pyramids and edges with two equivalent O(2)Ba2Bi2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Bi(2), and one Bi(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(3) and two equivalent Bi(4) atoms. In the sixth O site, O(6) is bonded in a water-like geometry to one Ba(1) and one Bi(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2) and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.792
_cell_length_b   7.792
_cell_length_c   8.764
_cell_angle_alpha   80.994
_cell_angle_beta   80.994
_cell_angle_gamma   33.295
_symmetry_Int_Tables_number   1
_cell_volume   288.173
_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
  Ba  Ba0  1  0.480  0.480  0.298  1.0
  Bi  Bi1  1  0.397  0.397  0.929  1.0
  Bi  Bi2  1  0.877  0.877  0.622  1.0
  Bi  Bi3  1  0.143  0.143  0.543  1.0
  Bi  Bi4  1  0.743  0.743  0.239  1.0
  O  O5  1  0.402  0.402  0.669  1.0
  O  O6  1  0.012  0.012  0.480  1.0
  O  O7  1  0.653  0.653  0.464  1.0
  O  O8  1  0.869  0.869  0.305  1.0
  O  O9  1  0.218  0.218  0.313  1.0
  O  O10  1  0.517  0.517  0.006  1.0
  O  O11  1  0.905  0.905  0.854  1.0
[/CIF]
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