The material structure described by Ba3Bi2F12 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to one F(2), one F(8), three equivalent F(1), and three equivalent F(12) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one F(1), one F(5), three equivalent F(2), and three equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a body-centered cubic geometry to one F(3), one F(7), three equivalent F(5), and three equivalent F(6) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one F(10), one F(6), one F(7), one F(9), and two equivalent F(4) atoms to form distorted corner-sharing BiF6 pentagonal pyramids. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(12), one F(9), and two equivalent F(8) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(5)Ba4 tetrahedra, corners with three equivalent F(12)Ba3Bi tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra, edges with three equivalent F(12)Ba3Bi tetrahedra, and edges with three equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(12)Ba3Bi tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(2)Ba4 tetrahedra, edges with three equivalent F(1)Ba4 tetrahedra, and edges with three equivalent F(3)Ba4 tetrahedra. In the third F site, F(3) is bonded to one Ba(3) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(6)Ba3Bi tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(3)Ba4 tetrahedra, edges with three equivalent F(2)Ba4 tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the fifth F site, F(5) is bonded to one Ba(2) and three equivalent Ba(3) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(1)Ba4 tetrahedra, corners with three equivalent F(6)Ba3Bi tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(5)Ba4 tetrahedra, edges with three equivalent F(6)Ba3Bi tetrahedra, and edges with three equivalent F(3)Ba4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ba(3) and one Bi(1) atom to form FBa3Bi tetrahedra that share corners with three equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(6)Ba3Bi tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Ba(3) and one Bi(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Bi(2) atoms. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Bi(1) and one Bi(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one Bi(2) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one Bi(2) atom. In the twelfth F site, F(12) is bonded to three equivalent Ba(1) and one Bi(2) atom to form FBa3Bi tetrahedra that share corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(12)Ba3Bi tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3Bi2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.404
_cell_length_b   4.453
_cell_length_c   17.842
_cell_angle_alpha   91.406
_cell_angle_beta   95.013
_cell_angle_gamma   119.106
_symmetry_Int_Tables_number   1
_cell_volume   303.658
_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  0.088  0.985  0.006  1.0
  Ba  Ba1  1  0.897  0.404  0.212  1.0
  Ba  Ba2  1  0.663  0.816  0.417  1.0
  Bi  Bi3  1  0.446  0.310  0.621  1.0
  Bi  Bi4  1  0.383  0.724  0.821  1.0
  F  F5  1  0.789  0.340  0.063  1.0
  F  F6  1  0.197  0.047  0.162  1.0
  F  F7  1  0.595  0.762  0.265  1.0
  F  F8  1  0.018  0.473  0.626  1.0
  F  F9  1  0.971  0.462  0.368  1.0
  F  F10  1  0.351  0.167  0.478  1.0
  F  F11  1  0.664  0.792  0.563  1.0
  F  F12  1  0.940  0.852  0.852  1.0
  F  F13  1  0.656  0.743  0.707  1.0
  F  F14  1  0.398  0.134  0.747  1.0
  F  F15  1  0.637  0.197  0.892  1.0
  F  F16  1  0.375  0.611  0.952  1.0
[/CIF]
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The material structure described by Ba3Bi2F12 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to one F(2), one F(8), three equivalent F(1), and three equivalent F(12) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one F(1), one F(5), three equivalent F(2), and three equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in a body-centered cubic geometry to one F(3), one F(7), three equivalent F(5), and three equivalent F(6) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one F(10), one F(6), one F(7), one F(9), and two equivalent F(4) atoms to form distorted corner-sharing BiF6 pentagonal pyramids. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(12), one F(9), and two equivalent F(8) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(5)Ba4 tetrahedra, corners with three equivalent F(12)Ba3Bi tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, corners with six equivalent F(1)Ba4 tetrahedra, edges with three equivalent F(12)Ba3Bi tetrahedra, and edges with three equivalent F(2)Ba4 tetrahedra. In the second F site, F(2) is bonded to one Ba(1) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(12)Ba3Bi tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(2)Ba4 tetrahedra, edges with three equivalent F(1)Ba4 tetrahedra, and edges with three equivalent F(3)Ba4 tetrahedra. In the third F site, F(3) is bonded to one Ba(3) and three equivalent Ba(2) atoms to form FBa4 tetrahedra that share corners with three equivalent F(6)Ba3Bi tetrahedra, corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(3)Ba4 tetrahedra, edges with three equivalent F(2)Ba4 tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the fifth F site, F(5) is bonded to one Ba(2) and three equivalent Ba(3) atoms to form FBa4 tetrahedra that share  a cornercorner with one F(1)Ba4 tetrahedra, corners with three equivalent F(6)Ba3Bi tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(5)Ba4 tetrahedra, edges with three equivalent F(6)Ba3Bi tetrahedra, and edges with three equivalent F(3)Ba4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ba(3) and one Bi(1) atom to form FBa3Bi tetrahedra that share corners with three equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(5)Ba4 tetrahedra, corners with six equivalent F(6)Ba3Bi tetrahedra, and edges with three equivalent F(5)Ba4 tetrahedra. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Ba(3) and one Bi(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Bi(2) atoms. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Bi(1) and one Bi(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one Bi(2) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one Bi(2) atom. In the twelfth F site, F(12) is bonded to three equivalent Ba(1) and one Bi(2) atom to form FBa3Bi tetrahedra that share corners with three equivalent F(1)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra, corners with six equivalent F(12)Ba3Bi tetrahedra, and edges with three equivalent F(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_Ba3Bi2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.404
_cell_length_b   4.453
_cell_length_c   17.842
_cell_angle_alpha   91.406
_cell_angle_beta   95.013
_cell_angle_gamma   119.106
_symmetry_Int_Tables_number   1
_cell_volume   303.658
_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  0.088  0.985  0.006  1.0
  Ba  Ba1  1  0.897  0.404  0.212  1.0
  Ba  Ba2  1  0.663  0.816  0.417  1.0
  Bi  Bi3  1  0.446  0.310  0.621  1.0
  Bi  Bi4  1  0.383  0.724  0.821  1.0
  F  F5  1  0.789  0.340  0.063  1.0
  F  F6  1  0.197  0.047  0.162  1.0
  F  F7  1  0.595  0.762  0.265  1.0
  F  F8  1  0.018  0.473  0.626  1.0
  F  F9  1  0.971  0.462  0.368  1.0
  F  F10  1  0.351  0.167  0.478  1.0
  F  F11  1  0.664  0.792  0.563  1.0
  F  F12  1  0.940  0.852  0.852  1.0
  F  F13  1  0.656  0.743  0.707  1.0
  F  F14  1  0.398  0.134  0.747  1.0
  F  F15  1  0.637  0.197  0.892  1.0
  F  F16  1  0.375  0.611  0.952  1.0
[/CIF]
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