The material structure described by Ba4Bi3O11 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(3)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the third Bi site, Bi(3) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with six equivalent O(1)Ba4Bi2 octahedra, edges with four equivalent O(5)Ba4Bi square pyramids,  a faceface with one O(7)Ba4Bi2 octahedra, and faces with two equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4Bi square pyramids, edges with two equivalent O(2)Ba4Bi2 octahedra, faces with two equivalent O(1)Ba4Bi2 octahedra, faces with two equivalent O(7)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4Bi square pyramids. The corner-sharing octahedral tilt angles range from 3-63°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Bi(2), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and one Bi(3) atom to form distorted OBa4Bi square pyramids that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with five equivalent O(5)Ba4Bi square pyramids, edges with four equivalent O(1)Ba4Bi2 octahedra,  a faceface with one O(7)Ba4Bi2 octahedra, and faces with two equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Bi(1) atom. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa4Bi2 octahedra that share corners with four equivalent O(1)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4Bi square pyramids, faces with two equivalent O(1)Ba4Bi2 octahedra, faces with four equivalent O(2)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4Bi square pyramids. The corner-sharing octahedral tilt angles are 56°. is represented by the CIF card [CIF]
data_Ba4Bi3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.217
_cell_length_c   8.935
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   345.338
_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  0.507  0.953  0.255  1.0
  Ba  Ba1  1  0.507  0.953  0.745  1.0
  Ba  Ba2  1  0.047  0.493  0.745  1.0
  Ba  Ba3  1  0.047  0.493  0.255  1.0
  Bi  Bi4  1  0.009  0.991  0.000  1.0
  Bi  Bi5  1  0.010  0.990  0.500  1.0
  Bi  Bi6  1  0.519  0.481  0.500  1.0
  O  O7  1  0.010  0.990  0.249  1.0
  O  O8  1  0.010  0.990  0.751  1.0
  O  O9  1  0.253  0.246  0.500  1.0
  O  O10  1  0.764  0.236  0.500  1.0
  O  O11  1  0.102  0.305  0.000  1.0
  O  O12  1  0.508  0.492  0.269  1.0
  O  O13  1  0.508  0.492  0.731  1.0
  O  O14  1  0.695  0.898  0.000  1.0
  O  O15  1  0.754  0.747  0.500  1.0
  O  O16  1  0.240  0.760  0.000  1.0
  O  O17  1  0.261  0.739  0.500  1.0
[/CIF]
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The material structure described by Ba4Bi3O11 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with four equivalent Bi(3)O6 octahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the third Bi site, Bi(3) is bonded to one O(3), one O(7), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with six equivalent O(1)Ba4Bi2 octahedra, edges with four equivalent O(5)Ba4Bi square pyramids,  a faceface with one O(7)Ba4Bi2 octahedra, and faces with two equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(1)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4Bi square pyramids, edges with two equivalent O(2)Ba4Bi2 octahedra, faces with two equivalent O(1)Ba4Bi2 octahedra, faces with two equivalent O(7)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4Bi square pyramids. The corner-sharing octahedral tilt angles range from 3-63°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Bi(2), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and one Bi(3) atom to form distorted OBa4Bi square pyramids that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with five equivalent O(5)Ba4Bi square pyramids, edges with four equivalent O(1)Ba4Bi2 octahedra,  a faceface with one O(7)Ba4Bi2 octahedra, and faces with two equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Bi(1) atom. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OBa4Bi2 octahedra that share corners with four equivalent O(1)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4Bi square pyramids, faces with two equivalent O(1)Ba4Bi2 octahedra, faces with four equivalent O(2)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4Bi square pyramids. The corner-sharing octahedral tilt angles are 56°. is represented by the CIF card [CIF]
data_Ba4Bi3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.217
_cell_length_c   8.935
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   345.338
_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  0.507  0.953  0.255  1.0
  Ba  Ba1  1  0.507  0.953  0.745  1.0
  Ba  Ba2  1  0.047  0.493  0.745  1.0
  Ba  Ba3  1  0.047  0.493  0.255  1.0
  Bi  Bi4  1  0.009  0.991  0.000  1.0
  Bi  Bi5  1  0.010  0.990  0.500  1.0
  Bi  Bi6  1  0.519  0.481  0.500  1.0
  O  O7  1  0.010  0.990  0.249  1.0
  O  O8  1  0.010  0.990  0.751  1.0
  O  O9  1  0.253  0.246  0.500  1.0
  O  O10  1  0.764  0.236  0.500  1.0
  O  O11  1  0.102  0.305  0.000  1.0
  O  O12  1  0.508  0.492  0.269  1.0
  O  O13  1  0.508  0.492  0.731  1.0
  O  O14  1  0.695  0.898  0.000  1.0
  O  O15  1  0.754  0.747  0.500  1.0
  O  O16  1  0.240  0.760  0.000  1.0
  O  O17  1  0.261  0.739  0.500  1.0
[/CIF]
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