The material described by Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO5 square pyramids that share corners with two equivalent Bi(3)O6 octahedra and corners with three equivalent Bi(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 8°. Ba(1) is bonded in a distorted q6 geometry to one O(3), one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), 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 BiO5 square pyramids that share corners with two equivalent Bi(2)O6 octahedra and corners with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. 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 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. 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 BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Bi(2) atom. 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(4)Ba4LiBi octahedra, corners with four equivalent O(5)Ba4LiBi octahedra, edges with two equivalent O(2)Ba4Bi2 octahedra, edges with two equivalent O(4)Ba4LiBi octahedra, faces with two equivalent O(7)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 1-64°. 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 to one Li(1), four equivalent Ba(1), and one Bi(1) atom to form distorted OBa4LiBi octahedra that share corners with two equivalent O(4)Ba4LiBi octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4LiBi octahedra, edges with two equivalent O(2)Ba4Bi2 octahedra, edges with two equivalent O(4)Ba4LiBi octahedra, and faces with two equivalent O(5)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the fifth O site, O(5) is bonded to one Li(1), four equivalent Ba(1), and one Bi(3) atom to form distorted OBa4LiBi octahedra that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(4)Ba4LiBi octahedra, corners with six equivalent O(5)Ba4LiBi octahedra,  a faceface with one O(7)Ba4Bi2 octahedra, faces with two equivalent O(2)Ba4Bi2 octahedra, and faces with two equivalent O(4)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 2-64°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Li(1), 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(5)Ba4LiBi octahedra, corners with eight equivalent O(4)Ba4LiBi octahedra, faces with two equivalent O(5)Ba4LiBi octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. is represented by the CIF card [CIF]
data_Ba4LiBi3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.165
_cell_length_b   6.165
_cell_length_c   8.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   330.963
_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  0.499  0.976  0.245  1.0
  Ba  Ba1  1  0.499  0.976  0.755  1.0
  Ba  Ba2  1  0.976  0.499  0.755  1.0
  Ba  Ba3  1  0.976  0.499  0.245  1.0
  Li  Li4  1  0.533  0.533  0.000  1.0
  Bi  Bi5  1  0.989  0.989  0.000  1.0
  Bi  Bi6  1  0.001  0.001  0.500  1.0
  Bi  Bi7  1  0.492  0.492  0.500  1.0
  O  O8  1  0.024  0.024  0.247  1.0
  O  O9  1  0.024  0.024  0.753  1.0
  O  O10  1  0.747  0.251  0.500  1.0
  O  O11  1  0.250  0.250  0.500  1.0
  O  O12  1  0.753  0.248  0.000  1.0
  O  O13  1  0.496  0.496  0.256  1.0
  O  O14  1  0.496  0.496  0.744  1.0
  O  O15  1  0.248  0.753  0.000  1.0
  O  O16  1  0.251  0.747  0.500  1.0
  O  O17  1  0.752  0.752  0.000  1.0
  O  O18  1  0.745  0.745  0.500  1.0
[/CIF]
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The material described by Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one O(6), two equivalent O(4), and two equivalent O(5) atoms to form LiO5 square pyramids that share corners with two equivalent Bi(3)O6 octahedra and corners with three equivalent Bi(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 8°. Ba(1) is bonded in a distorted q6 geometry to one O(3), one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), 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 BiO5 square pyramids that share corners with two equivalent Bi(2)O6 octahedra and corners with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. 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 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. 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 BiO6 octahedra that share corners with four equivalent Bi(2)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Bi(2) atom. 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(4)Ba4LiBi octahedra, corners with four equivalent O(5)Ba4LiBi octahedra, edges with two equivalent O(2)Ba4Bi2 octahedra, edges with two equivalent O(4)Ba4LiBi octahedra, faces with two equivalent O(7)Ba4Bi2 octahedra, and faces with two equivalent O(5)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 1-64°. 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 to one Li(1), four equivalent Ba(1), and one Bi(1) atom to form distorted OBa4LiBi octahedra that share corners with two equivalent O(4)Ba4LiBi octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(5)Ba4LiBi octahedra, edges with two equivalent O(2)Ba4Bi2 octahedra, edges with two equivalent O(4)Ba4LiBi octahedra, and faces with two equivalent O(5)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the fifth O site, O(5) is bonded to one Li(1), four equivalent Ba(1), and one Bi(3) atom to form distorted OBa4LiBi octahedra that share corners with two equivalent O(7)Ba4Bi2 octahedra, corners with four equivalent O(2)Ba4Bi2 octahedra, corners with four equivalent O(4)Ba4LiBi octahedra, corners with six equivalent O(5)Ba4LiBi octahedra,  a faceface with one O(7)Ba4Bi2 octahedra, faces with two equivalent O(2)Ba4Bi2 octahedra, and faces with two equivalent O(4)Ba4LiBi octahedra. The corner-sharing octahedral tilt angles range from 2-64°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Li(1), 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(5)Ba4LiBi octahedra, corners with eight equivalent O(4)Ba4LiBi octahedra, faces with two equivalent O(5)Ba4LiBi octahedra, and faces with four equivalent O(2)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. is represented by the CIF card [CIF]
data_Ba4LiBi3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.165
_cell_length_b   6.165
_cell_length_c   8.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   330.963
_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  0.499  0.976  0.245  1.0
  Ba  Ba1  1  0.499  0.976  0.755  1.0
  Ba  Ba2  1  0.976  0.499  0.755  1.0
  Ba  Ba3  1  0.976  0.499  0.245  1.0
  Li  Li4  1  0.533  0.533  0.000  1.0
  Bi  Bi5  1  0.989  0.989  0.000  1.0
  Bi  Bi6  1  0.001  0.001  0.500  1.0
  Bi  Bi7  1  0.492  0.492  0.500  1.0
  O  O8  1  0.024  0.024  0.247  1.0
  O  O9  1  0.024  0.024  0.753  1.0
  O  O10  1  0.747  0.251  0.500  1.0
  O  O11  1  0.250  0.250  0.500  1.0
  O  O12  1  0.753  0.248  0.000  1.0
  O  O13  1  0.496  0.496  0.256  1.0
  O  O14  1  0.496  0.496  0.744  1.0
  O  O15  1  0.248  0.753  0.000  1.0
  O  O16  1  0.251  0.747  0.500  1.0
  O  O17  1  0.752  0.752  0.000  1.0
  O  O18  1  0.745  0.745  0.500  1.0
[/CIF]
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