The compound described by Ca2Pt7AlP3 crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded in a 15-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), five equivalent Pt(3), two equivalent P(2), and four equivalent P(1) atoms. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Pt(4), four equivalent Pt(2), two equivalent Al(1), and two equivalent P(1) atoms. In the second Pt site, Pt(2) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Pt(4), four equivalent Pt(1), two equivalent Al(1), and two equivalent P(1) atoms. In the third Pt site, Pt(3) is bonded in a 7-coordinate geometry to five equivalent Ca(1), one P(1), and two equivalent P(2) atoms. In the fourth Pt site, Pt(4) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Al(1) atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent Pt(4)Al4Pt8 cuboctahedra, faces with four equivalent Pt(4)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. Al(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(4) atoms to form AlPt12 cuboctahedra that share corners with four equivalent Al(1)Pt12 cuboctahedra, faces with four equivalent Pt(4)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the third P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Pt(3) atoms. In the fourth P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. is represented by the CIF file [CIF]
data_Ca2AlP3Pt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.801
_cell_length_b   13.801
_cell_length_c   13.801
_cell_angle_alpha   163.298
_cell_angle_beta   163.298
_cell_angle_gamma   23.706
_symmetry_Int_Tables_number   1
_cell_volume   217.089
_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  0.666  0.666  0.000  1.0
  Ca  Ca1  1  0.334  0.334  0.000  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  P  P3  1  0.878  0.878  0.000  1.0
  P  P4  1  0.122  0.122  0.000  1.0
  P  P5  1  0.250  0.750  0.500  1.0
  Pt  Pt6  1  0.429  0.929  0.500  1.0
  Pt  Pt7  1  0.927  0.427  0.500  1.0
  Pt  Pt8  1  0.573  0.073  0.500  1.0
  Pt  Pt9  1  0.071  0.571  0.500  1.0
  Pt  Pt10  1  0.794  0.794  0.000  1.0
  Pt  Pt11  1  0.206  0.206  0.000  1.0
  Pt  Pt12  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ca2Pt7AlP3 crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded in a 15-coordinate geometry to two equivalent Pt(1), two equivalent Pt(2), five equivalent Pt(3), two equivalent P(2), and four equivalent P(1) atoms. There are four inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Pt(4), four equivalent Pt(2), two equivalent Al(1), and two equivalent P(1) atoms. In the second Pt site, Pt(2) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Pt(4), four equivalent Pt(1), two equivalent Al(1), and two equivalent P(1) atoms. In the third Pt site, Pt(3) is bonded in a 7-coordinate geometry to five equivalent Ca(1), one P(1), and two equivalent P(2) atoms. In the fourth Pt site, Pt(4) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Al(1) atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent Pt(4)Al4Pt8 cuboctahedra, faces with four equivalent Pt(4)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. Al(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(4) atoms to form AlPt12 cuboctahedra that share corners with four equivalent Al(1)Pt12 cuboctahedra, faces with four equivalent Pt(4)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the third P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Pt(3) atoms. In the fourth P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Pt(3), two equivalent Pt(1), and two equivalent Pt(2) atoms. is represented by the CIF file [CIF]
data_Ca2AlP3Pt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.801
_cell_length_b   13.801
_cell_length_c   13.801
_cell_angle_alpha   163.298
_cell_angle_beta   163.298
_cell_angle_gamma   23.706
_symmetry_Int_Tables_number   1
_cell_volume   217.089
_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  0.666  0.666  0.000  1.0
  Ca  Ca1  1  0.334  0.334  0.000  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  P  P3  1  0.878  0.878  0.000  1.0
  P  P4  1  0.122  0.122  0.000  1.0
  P  P5  1  0.250  0.750  0.500  1.0
  Pt  Pt6  1  0.429  0.929  0.500  1.0
  Pt  Pt7  1  0.927  0.427  0.500  1.0
  Pt  Pt8  1  0.573  0.073  0.500  1.0
  Pt  Pt9  1  0.071  0.571  0.500  1.0
  Pt  Pt10  1  0.794  0.794  0.000  1.0
  Pt  Pt11  1  0.206  0.206  0.000  1.0
  Pt  Pt12  1  0.000  0.000  0.000  1.0
[/CIF]
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