The compound described by Ca2Ir12P7 crystallizes in the trigonal P-3 space group. Ca(1) is bonded to three equivalent Ir(1), nine equivalent Ir(2), and six equivalent P(2) atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent P(1)Ir6 octahedra, edges with six equivalent Ca(1)P6Ir12 cuboctahedra, and faces with two equivalent Ca(1)P6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to one Ca(1), three equivalent Ir(2), one P(1), and three equivalent P(2) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ca(1), two equivalent Ir(2), three equivalent Ir(1), and four equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Ir(1) atoms to form distorted PIr6 octahedra that share corners with six equivalent Ca(1)P6Ir12 cuboctahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ir(1), and four equivalent Ir(2) atoms. is represented by the CIF card [CIF]
data_Ca2P7Ir12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.599
_cell_length_b   9.599
_cell_length_c   3.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.096
_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
  Ca  Ca0  1  0.333  0.667  0.749  1.0
  Ca  Ca1  1  0.667  0.333  0.251  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.286  0.876  0.246  1.0
  P  P4  1  0.590  0.714  0.246  1.0
  P  P5  1  0.124  0.410  0.246  1.0
  P  P6  1  0.714  0.124  0.754  1.0
  P  P7  1  0.410  0.286  0.754  1.0
  P  P8  1  0.876  0.590  0.754  1.0
  Ir  Ir9  1  0.261  0.104  0.245  1.0
  Ir  Ir10  1  0.843  0.739  0.245  1.0
  Ir  Ir11  1  0.896  0.157  0.245  1.0
  Ir  Ir12  1  0.739  0.896  0.755  1.0
  Ir  Ir13  1  0.157  0.261  0.755  1.0
  Ir  Ir14  1  0.104  0.843  0.755  1.0
  Ir  Ir15  1  0.066  0.616  0.250  1.0
  Ir  Ir16  1  0.551  0.934  0.250  1.0
  Ir  Ir17  1  0.384  0.449  0.250  1.0
  Ir  Ir18  1  0.934  0.384  0.750  1.0
  Ir  Ir19  1  0.449  0.066  0.750  1.0
  Ir  Ir20  1  0.616  0.551  0.750  1.0
[/CIF]
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The compound described by Ca2Ir12P7 crystallizes in the trigonal P-3 space group. Ca(1) is bonded to three equivalent Ir(1), nine equivalent Ir(2), and six equivalent P(2) atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent P(1)Ir6 octahedra, edges with six equivalent Ca(1)P6Ir12 cuboctahedra, and faces with two equivalent Ca(1)P6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to one Ca(1), three equivalent Ir(2), one P(1), and three equivalent P(2) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ca(1), two equivalent Ir(2), three equivalent Ir(1), and four equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Ir(1) atoms to form distorted PIr6 octahedra that share corners with six equivalent Ca(1)P6Ir12 cuboctahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ir(1), and four equivalent Ir(2) atoms. is represented by the CIF card [CIF]
data_Ca2P7Ir12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.599
_cell_length_b   9.599
_cell_length_c   3.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.096
_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
  Ca  Ca0  1  0.333  0.667  0.749  1.0
  Ca  Ca1  1  0.667  0.333  0.251  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.286  0.876  0.246  1.0
  P  P4  1  0.590  0.714  0.246  1.0
  P  P5  1  0.124  0.410  0.246  1.0
  P  P6  1  0.714  0.124  0.754  1.0
  P  P7  1  0.410  0.286  0.754  1.0
  P  P8  1  0.876  0.590  0.754  1.0
  Ir  Ir9  1  0.261  0.104  0.245  1.0
  Ir  Ir10  1  0.843  0.739  0.245  1.0
  Ir  Ir11  1  0.896  0.157  0.245  1.0
  Ir  Ir12  1  0.739  0.896  0.755  1.0
  Ir  Ir13  1  0.157  0.261  0.755  1.0
  Ir  Ir14  1  0.104  0.843  0.755  1.0
  Ir  Ir15  1  0.066  0.616  0.250  1.0
  Ir  Ir16  1  0.551  0.934  0.250  1.0
  Ir  Ir17  1  0.384  0.449  0.250  1.0
  Ir  Ir18  1  0.934  0.384  0.750  1.0
  Ir  Ir19  1  0.449  0.066  0.750  1.0
  Ir  Ir20  1  0.616  0.551  0.750  1.0
[/CIF]
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