The compound described by Ba5P5I3 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one P(3), two equivalent P(4), two equivalent P(5), and two equivalent I(3) atoms to form distorted BaP5I2 pentagonal bipyramids that share corners with two equivalent P(4)Ba5P octahedra and faces with two equivalent Ba(1)P5I2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 116°. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent P(4), four equivalent P(5), one I(1), and two equivalent I(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one P(4), two equivalent P(2), two equivalent P(3), one I(2), and two equivalent I(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to two equivalent P(1), two equivalent P(2), two equivalent P(3), one I(2), and two equivalent I(1) atoms. In the fifth Ba site, Ba(5) is bonded to two equivalent P(2), three equivalent P(1), and three equivalent I(2) atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with two equivalent P(1)Ba5P octahedra, corners with two equivalent P(3)Ba5P octahedra, edges with four equivalent Ba(5)P5I3 hexagonal bipyramids, and faces with two equivalent Ba(5)P5I3 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-114°. There are five inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ba(4), three equivalent Ba(5), and one P(2) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(5)P5I3 hexagonal bipyramids, corners with two equivalent P(3)Ba5P octahedra, corners with two equivalent I(1)Ba5 trigonal bipyramids, corners with five equivalent I(2)Ba5 trigonal bipyramids, edges with four equivalent P(1)Ba5P octahedra,  an edgeedge with one I(1)Ba5 trigonal bipyramid, edges with three equivalent I(2)Ba5 trigonal bipyramids, and  a faceface with one P(3)Ba5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(3), two equivalent Ba(4), two equivalent Ba(5), one P(1), and one P(3) atom. In the third P site, P(3) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one P(2) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(5)P5I3 hexagonal bipyramids, corners with two equivalent P(1)Ba5P octahedra, corners with four equivalent I(1)Ba5 trigonal bipyramids, corners with four equivalent I(2)Ba5 trigonal bipyramids, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and  a faceface with one P(1)Ba5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth P site, P(4) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one P(5) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(1)P5I2 pentagonal bipyramids,  a cornercorner with one I(2)Ba5 trigonal bipyramid, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, and edges with two equivalent I(1)Ba5 trigonal bipyramids. In the fifth P site, P(5) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one P(4), and one P(5) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form distorted IBa5 trigonal bipyramids that share corners with two equivalent P(1)Ba5P octahedra, corners with four equivalent P(3)Ba5P octahedra,  an edgeedge with one P(1)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and edges with two equivalent I(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-44°. In the second I site, I(2) is bonded to one Ba(3), one Ba(4), and three equivalent Ba(5) atoms to form IBa5 trigonal bipyramids that share  a cornercorner with one P(4)Ba5P octahedra, corners with four equivalent P(3)Ba5P octahedra, corners with five equivalent P(1)Ba5P octahedra, corners with two equivalent I(2)Ba5 trigonal bipyramids, edges with three equivalent P(1)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and edges with two equivalent I(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-65°. In the third I site, I(3) is bonded in a square co-planar geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba5P5I3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.701
_cell_length_b   21.701
_cell_length_c   9.572
_cell_angle_alpha   87.595
_cell_angle_beta   87.595
_cell_angle_gamma   12.187
_symmetry_Int_Tables_number   1
_cell_volume   950.819
_cell_formula_units_Z   2
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  0.940  0.940  0.793  1.0
  Ba  Ba1  1  0.060  0.060  0.207  1.0
  Ba  Ba2  1  0.958  0.958  0.351  1.0
  Ba  Ba3  1  0.042  0.042  0.649  1.0
  Ba  Ba4  1  0.362  0.362  0.587  1.0
  Ba  Ba5  1  0.638  0.638  0.413  1.0
  Ba  Ba6  1  0.342  0.342  0.047  1.0
  Ba  Ba7  1  0.658  0.658  0.953  1.0
  Ba  Ba8  1  0.260  0.260  0.778  1.0
  Ba  Ba9  1  0.740  0.740  0.222  1.0
  P  P10  1  0.791  0.791  0.972  1.0
  P  P11  1  0.209  0.209  0.028  1.0
  P  P12  1  0.820  0.820  0.783  1.0
  P  P13  1  0.180  0.180  0.217  1.0
  P  P14  1  0.869  0.869  0.826  1.0
  P  P15  1  0.131  0.131  0.174  1.0
  P  P16  1  0.437  0.437  0.560  1.0
  P  P17  1  0.563  0.563  0.440  1.0
  P  P18  1  0.486  0.486  0.604  1.0
  P  P19  1  0.514  0.514  0.396  1.0
  I  I20  1  0.875  0.875  0.300  1.0
  I  I21  1  0.125  0.125  0.700  1.0
  I  I22  1  0.290  0.290  0.396  1.0
  I  I23  1  0.710  0.710  0.604  1.0
  I  I24  1  0.449  0.449  0.068  1.0
  I  I25  1  0.551  0.551  0.932  1.0
[/CIF]
.
The compound described by Ba5P5I3 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one P(3), two equivalent P(4), two equivalent P(5), and two equivalent I(3) atoms to form distorted BaP5I2 pentagonal bipyramids that share corners with two equivalent P(4)Ba5P octahedra and faces with two equivalent Ba(1)P5I2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 116°. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent P(4), four equivalent P(5), one I(1), and two equivalent I(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one P(4), two equivalent P(2), two equivalent P(3), one I(2), and two equivalent I(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to two equivalent P(1), two equivalent P(2), two equivalent P(3), one I(2), and two equivalent I(1) atoms. In the fifth Ba site, Ba(5) is bonded to two equivalent P(2), three equivalent P(1), and three equivalent I(2) atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with two equivalent P(1)Ba5P octahedra, corners with two equivalent P(3)Ba5P octahedra, edges with four equivalent Ba(5)P5I3 hexagonal bipyramids, and faces with two equivalent Ba(5)P5I3 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-114°. There are five inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ba(4), three equivalent Ba(5), and one P(2) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(5)P5I3 hexagonal bipyramids, corners with two equivalent P(3)Ba5P octahedra, corners with two equivalent I(1)Ba5 trigonal bipyramids, corners with five equivalent I(2)Ba5 trigonal bipyramids, edges with four equivalent P(1)Ba5P octahedra,  an edgeedge with one I(1)Ba5 trigonal bipyramid, edges with three equivalent I(2)Ba5 trigonal bipyramids, and  a faceface with one P(3)Ba5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(3), two equivalent Ba(4), two equivalent Ba(5), one P(1), and one P(3) atom. In the third P site, P(3) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one P(2) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(5)P5I3 hexagonal bipyramids, corners with two equivalent P(1)Ba5P octahedra, corners with four equivalent I(1)Ba5 trigonal bipyramids, corners with four equivalent I(2)Ba5 trigonal bipyramids, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and  a faceface with one P(1)Ba5P octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth P site, P(4) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one P(5) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(1)P5I2 pentagonal bipyramids,  a cornercorner with one I(2)Ba5 trigonal bipyramid, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, and edges with two equivalent I(1)Ba5 trigonal bipyramids. In the fifth P site, P(5) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one P(4), and one P(5) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2), two equivalent Ba(3), and two equivalent Ba(4) atoms to form distorted IBa5 trigonal bipyramids that share corners with two equivalent P(1)Ba5P octahedra, corners with four equivalent P(3)Ba5P octahedra,  an edgeedge with one P(1)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent P(4)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and edges with two equivalent I(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-44°. In the second I site, I(2) is bonded to one Ba(3), one Ba(4), and three equivalent Ba(5) atoms to form IBa5 trigonal bipyramids that share  a cornercorner with one P(4)Ba5P octahedra, corners with four equivalent P(3)Ba5P octahedra, corners with five equivalent P(1)Ba5P octahedra, corners with two equivalent I(2)Ba5 trigonal bipyramids, edges with three equivalent P(1)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, and edges with two equivalent I(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-65°. In the third I site, I(3) is bonded in a square co-planar geometry to two equivalent Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba5P5I3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.701
_cell_length_b   21.701
_cell_length_c   9.572
_cell_angle_alpha   87.595
_cell_angle_beta   87.595
_cell_angle_gamma   12.187
_symmetry_Int_Tables_number   1
_cell_volume   950.819
_cell_formula_units_Z   2
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  0.940  0.940  0.793  1.0
  Ba  Ba1  1  0.060  0.060  0.207  1.0
  Ba  Ba2  1  0.958  0.958  0.351  1.0
  Ba  Ba3  1  0.042  0.042  0.649  1.0
  Ba  Ba4  1  0.362  0.362  0.587  1.0
  Ba  Ba5  1  0.638  0.638  0.413  1.0
  Ba  Ba6  1  0.342  0.342  0.047  1.0
  Ba  Ba7  1  0.658  0.658  0.953  1.0
  Ba  Ba8  1  0.260  0.260  0.778  1.0
  Ba  Ba9  1  0.740  0.740  0.222  1.0
  P  P10  1  0.791  0.791  0.972  1.0
  P  P11  1  0.209  0.209  0.028  1.0
  P  P12  1  0.820  0.820  0.783  1.0
  P  P13  1  0.180  0.180  0.217  1.0
  P  P14  1  0.869  0.869  0.826  1.0
  P  P15  1  0.131  0.131  0.174  1.0
  P  P16  1  0.437  0.437  0.560  1.0
  P  P17  1  0.563  0.563  0.440  1.0
  P  P18  1  0.486  0.486  0.604  1.0
  P  P19  1  0.514  0.514  0.396  1.0
  I  I20  1  0.875  0.875  0.300  1.0
  I  I21  1  0.125  0.125  0.700  1.0
  I  I22  1  0.290  0.290  0.396  1.0
  I  I23  1  0.710  0.710  0.604  1.0
  I  I24  1  0.449  0.449  0.068  1.0
  I  I25  1  0.551  0.551  0.932  1.0
[/CIF]
.