The structure described by Ba3P3I2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one P(2), two equivalent P(1), two equivalent P(3), and three equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded to one P(3), two equivalent P(1), two equivalent P(2), one I(2), and two equivalent I(1) atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with two equivalent P(2)Ba5P octahedra, corners with two equivalent P(3)Ba5P octahedra, and faces with two equivalent Ba(2)P5I3 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-112°. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent P(1), two equivalent P(2), two equivalent P(3), one I(2), and three equivalent I(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one P(2), and one P(3) atom. In the second P site, P(2) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one P(1) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(2)P5I3 hexagonal bipyramids, corners with two equivalent P(3)Ba5P octahedra, corners with three equivalent I(2)Ba5 trigonal bipyramids, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent P(2)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba5 trigonal bipyramids, and  a faceface with one P(3)Ba5P octahedra. The corner-sharing octahedral tilt angles are 57°. In the third P site, P(3) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Ba(3), and one P(1) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(2)P5I3 hexagonal bipyramids, corners with two equivalent P(2)Ba5P octahedra, corners with two equivalent I(1)Ba5 trigonal bipyramids, corners with seven equivalent I(2)Ba5 trigonal bipyramids, edges with two equivalent P(2)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra,  an edgeedge with one I(2)Ba5 trigonal bipyramid, edges with three equivalent I(1)Ba5 trigonal bipyramids, and  a faceface with one P(2)Ba5P octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(2) and three equivalent Ba(3) atoms to form distorted IBa5 trigonal bipyramids that share corners with two equivalent P(3)Ba5P octahedra, corners with six equivalent P(2)Ba5P octahedra,  a cornercorner with one I(2)Ba5 trigonal bipyramid, edges with two equivalent P(2)Ba5P octahedra, edges with three equivalent P(3)Ba5P octahedra, edges with two equivalent I(2)Ba5 trigonal bipyramids, and edges with four equivalent I(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-45°. In the second I site, I(2) is bonded to one Ba(2), one Ba(3), and three equivalent Ba(1) atoms to form distorted IBa5 trigonal bipyramids that share corners with three equivalent P(2)Ba5P octahedra, corners with seven equivalent P(3)Ba5P octahedra,  a cornercorner with one I(1)Ba5 trigonal bipyramid, corners with two equivalent I(2)Ba5 trigonal bipyramids,  an edgeedge with one P(3)Ba5P octahedra, edges with two equivalent P(2)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 13-67°. is represented by the CIF file [CIF]
data_Ba3P3I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.592
_cell_length_b   14.293
_cell_length_c   17.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1150.776
_cell_formula_units_Z   4
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  0.250  0.459  0.644  1.0
  Ba  Ba1  1  0.750  0.541  0.356  1.0
  Ba  Ba2  1  0.750  0.959  0.856  1.0
  Ba  Ba3  1  0.250  0.041  0.144  1.0
  Ba  Ba4  1  0.250  0.712  0.159  1.0
  Ba  Ba5  1  0.750  0.288  0.841  1.0
  Ba  Ba6  1  0.750  0.212  0.341  1.0
  Ba  Ba7  1  0.250  0.788  0.659  1.0
  Ba  Ba8  1  0.250  0.617  0.872  1.0
  Ba  Ba9  1  0.750  0.383  0.128  1.0
  Ba  Ba10  1  0.750  0.117  0.628  1.0
  Ba  Ba11  1  0.250  0.883  0.372  1.0
  P  P12  1  0.250  0.374  0.284  1.0
  P  P13  1  0.750  0.626  0.716  1.0
  P  P14  1  0.750  0.874  0.216  1.0
  P  P15  1  0.250  0.126  0.784  1.0
  P  P16  1  0.250  0.253  0.211  1.0
  P  P17  1  0.750  0.747  0.789  1.0
  P  P18  1  0.750  0.753  0.289  1.0
  P  P19  1  0.250  0.247  0.711  1.0
  P  P20  1  0.250  0.504  0.224  1.0
  P  P21  1  0.750  0.496  0.776  1.0
  P  P22  1  0.750  0.004  0.276  1.0
  P  P23  1  0.250  0.996  0.724  1.0
  I  I24  1  0.250  0.114  0.470  1.0
  I  I25  1  0.750  0.886  0.530  1.0
  I  I26  1  0.750  0.614  0.030  1.0
  I  I27  1  0.250  0.386  0.970  1.0
  I  I28  1  0.250  0.635  0.491  1.0
  I  I29  1  0.750  0.365  0.509  1.0
  I  I30  1  0.750  0.135  0.009  1.0
  I  I31  1  0.250  0.865  0.991  1.0
[/CIF]
.
The structure described by Ba3P3I2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one P(2), two equivalent P(1), two equivalent P(3), and three equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded to one P(3), two equivalent P(1), two equivalent P(2), one I(2), and two equivalent I(1) atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with two equivalent P(2)Ba5P octahedra, corners with two equivalent P(3)Ba5P octahedra, and faces with two equivalent Ba(2)P5I3 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-112°. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent P(1), two equivalent P(2), two equivalent P(3), one I(2), and three equivalent I(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one P(2), and one P(3) atom. In the second P site, P(2) is bonded to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one P(1) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(2)P5I3 hexagonal bipyramids, corners with two equivalent P(3)Ba5P octahedra, corners with three equivalent I(2)Ba5 trigonal bipyramids, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent P(2)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra, edges with two equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba5 trigonal bipyramids, and  a faceface with one P(3)Ba5P octahedra. The corner-sharing octahedral tilt angles are 57°. In the third P site, P(3) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Ba(3), and one P(1) atom to form distorted PBa5P octahedra that share corners with two equivalent Ba(2)P5I3 hexagonal bipyramids, corners with two equivalent P(2)Ba5P octahedra, corners with two equivalent I(1)Ba5 trigonal bipyramids, corners with seven equivalent I(2)Ba5 trigonal bipyramids, edges with two equivalent P(2)Ba5P octahedra, edges with two equivalent P(3)Ba5P octahedra,  an edgeedge with one I(2)Ba5 trigonal bipyramid, edges with three equivalent I(1)Ba5 trigonal bipyramids, and  a faceface with one P(2)Ba5P octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(2) and three equivalent Ba(3) atoms to form distorted IBa5 trigonal bipyramids that share corners with two equivalent P(3)Ba5P octahedra, corners with six equivalent P(2)Ba5P octahedra,  a cornercorner with one I(2)Ba5 trigonal bipyramid, edges with two equivalent P(2)Ba5P octahedra, edges with three equivalent P(3)Ba5P octahedra, edges with two equivalent I(2)Ba5 trigonal bipyramids, and edges with four equivalent I(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-45°. In the second I site, I(2) is bonded to one Ba(2), one Ba(3), and three equivalent Ba(1) atoms to form distorted IBa5 trigonal bipyramids that share corners with three equivalent P(2)Ba5P octahedra, corners with seven equivalent P(3)Ba5P octahedra,  a cornercorner with one I(1)Ba5 trigonal bipyramid, corners with two equivalent I(2)Ba5 trigonal bipyramids,  an edgeedge with one P(3)Ba5P octahedra, edges with two equivalent P(2)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 13-67°. is represented by the CIF file [CIF]
data_Ba3P3I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.592
_cell_length_b   14.293
_cell_length_c   17.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1150.776
_cell_formula_units_Z   4
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  0.250  0.459  0.644  1.0
  Ba  Ba1  1  0.750  0.541  0.356  1.0
  Ba  Ba2  1  0.750  0.959  0.856  1.0
  Ba  Ba3  1  0.250  0.041  0.144  1.0
  Ba  Ba4  1  0.250  0.712  0.159  1.0
  Ba  Ba5  1  0.750  0.288  0.841  1.0
  Ba  Ba6  1  0.750  0.212  0.341  1.0
  Ba  Ba7  1  0.250  0.788  0.659  1.0
  Ba  Ba8  1  0.250  0.617  0.872  1.0
  Ba  Ba9  1  0.750  0.383  0.128  1.0
  Ba  Ba10  1  0.750  0.117  0.628  1.0
  Ba  Ba11  1  0.250  0.883  0.372  1.0
  P  P12  1  0.250  0.374  0.284  1.0
  P  P13  1  0.750  0.626  0.716  1.0
  P  P14  1  0.750  0.874  0.216  1.0
  P  P15  1  0.250  0.126  0.784  1.0
  P  P16  1  0.250  0.253  0.211  1.0
  P  P17  1  0.750  0.747  0.789  1.0
  P  P18  1  0.750  0.753  0.289  1.0
  P  P19  1  0.250  0.247  0.711  1.0
  P  P20  1  0.250  0.504  0.224  1.0
  P  P21  1  0.750  0.496  0.776  1.0
  P  P22  1  0.750  0.004  0.276  1.0
  P  P23  1  0.250  0.996  0.724  1.0
  I  I24  1  0.250  0.114  0.470  1.0
  I  I25  1  0.750  0.886  0.530  1.0
  I  I26  1  0.750  0.614  0.030  1.0
  I  I27  1  0.250  0.386  0.970  1.0
  I  I28  1  0.250  0.635  0.491  1.0
  I  I29  1  0.750  0.365  0.509  1.0
  I  I30  1  0.750  0.135  0.009  1.0
  I  I31  1  0.250  0.865  0.991  1.0
[/CIF]
.