The material described by Ba3(InP2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent P(2) and four equivalent P(1) atoms to form distorted BaP6 octahedra that share corners with four equivalent In(1)P4 tetrahedra, edges with two equivalent Ba(1)P6 octahedra, and edges with four equivalent In(1)P4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent P(1) and four equivalent P(2) atoms. In(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form distorted InP4 tetrahedra that share corners with two equivalent Ba(1)P6 octahedra, corners with two equivalent In(1)P4 tetrahedra, edges with two equivalent Ba(1)P6 octahedra, and  an edgeedge with one In(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing PBa4In2 pentagonal pyramids. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), four equivalent Ba(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ba3(InP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.936
_cell_length_b   8.936
_cell_length_c   7.144
_cell_angle_alpha   89.746
_cell_angle_beta   89.746
_cell_angle_gamma   75.553
_symmetry_Int_Tables_number   1
_cell_volume   552.351
_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  0.401  0.599  0.750  1.0
  Ba  Ba1  1  0.599  0.401  0.250  1.0
  Ba  Ba2  1  0.006  0.748  0.045  1.0
  Ba  Ba3  1  0.252  0.994  0.455  1.0
  Ba  Ba4  1  0.994  0.252  0.955  1.0
  Ba  Ba5  1  0.748  0.006  0.545  1.0
  In  In6  1  0.419  0.174  0.915  1.0
  In  In7  1  0.826  0.581  0.585  1.0
  In  In8  1  0.581  0.826  0.085  1.0
  In  In9  1  0.174  0.419  0.415  1.0
  P  P10  1  0.743  0.574  0.930  1.0
  P  P11  1  0.426  0.257  0.570  1.0
  P  P12  1  0.257  0.426  0.070  1.0
  P  P13  1  0.574  0.743  0.430  1.0
  P  P14  1  0.058  0.707  0.526  1.0
  P  P15  1  0.293  0.942  0.974  1.0
  P  P16  1  0.707  0.058  0.026  1.0
  P  P17  1  0.942  0.293  0.474  1.0
[/CIF]
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The material described by Ba3(InP2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent P(2) and four equivalent P(1) atoms to form distorted BaP6 octahedra that share corners with four equivalent In(1)P4 tetrahedra, edges with two equivalent Ba(1)P6 octahedra, and edges with four equivalent In(1)P4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent P(1) and four equivalent P(2) atoms. In(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form distorted InP4 tetrahedra that share corners with two equivalent Ba(1)P6 octahedra, corners with two equivalent In(1)P4 tetrahedra, edges with two equivalent Ba(1)P6 octahedra, and  an edgeedge with one In(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing PBa4In2 pentagonal pyramids. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), four equivalent Ba(2), and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Ba3(InP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.936
_cell_length_b   8.936
_cell_length_c   7.144
_cell_angle_alpha   89.746
_cell_angle_beta   89.746
_cell_angle_gamma   75.553
_symmetry_Int_Tables_number   1
_cell_volume   552.351
_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  0.401  0.599  0.750  1.0
  Ba  Ba1  1  0.599  0.401  0.250  1.0
  Ba  Ba2  1  0.006  0.748  0.045  1.0
  Ba  Ba3  1  0.252  0.994  0.455  1.0
  Ba  Ba4  1  0.994  0.252  0.955  1.0
  Ba  Ba5  1  0.748  0.006  0.545  1.0
  In  In6  1  0.419  0.174  0.915  1.0
  In  In7  1  0.826  0.581  0.585  1.0
  In  In8  1  0.581  0.826  0.085  1.0
  In  In9  1  0.174  0.419  0.415  1.0
  P  P10  1  0.743  0.574  0.930  1.0
  P  P11  1  0.426  0.257  0.570  1.0
  P  P12  1  0.257  0.426  0.070  1.0
  P  P13  1  0.574  0.743  0.430  1.0
  P  P14  1  0.058  0.707  0.526  1.0
  P  P15  1  0.293  0.942  0.974  1.0
  P  P16  1  0.707  0.058  0.026  1.0
  P  P17  1  0.942  0.293  0.474  1.0
[/CIF]
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