The compound described by CuSi4P3 is Clathrate-derived structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Si(4) and three equivalent P(3) atoms to form distorted CuSiP3 tetrahedra that share corners with three equivalent Si(3)P4 tetrahedra, corners with three equivalent Si(1)Si3P tetrahedra, and corners with six equivalent Cu(1)SiP3 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Si(4) and one P(1) atom to form distorted SiSi3P tetrahedra that share corners with three equivalent Cu(1)SiP3 tetrahedra, corners with three equivalent Si(2)P4 tetrahedra, and corners with six equivalent Si(1)Si3P tetrahedra. In the second Si site, Si(2) is bonded to one P(2) and three equivalent P(1) atoms to form SiP4 tetrahedra that share corners with three equivalent Si(3)P4 tetrahedra, corners with three equivalent Si(1)Si3P tetrahedra, and corners with six equivalent Si(2)P4 tetrahedra. In the third Si site, Si(3) is bonded to one P(3) and three equivalent P(2) atoms to form SiP4 tetrahedra that share corners with three equivalent Cu(1)SiP3 tetrahedra, corners with three equivalent Si(2)P4 tetrahedra, and corners with six equivalent Si(3)P4 tetrahedra. In the fourth Si site, Si(4) is bonded to one Cu(1) and three equivalent Si(1) atoms to form SiCuSi3 tetrahedra that share corners with three equivalent P(3)Cu3Si tetrahedra, corners with three equivalent P(1)Si4 tetrahedra, and corners with six equivalent Si(4)CuSi3 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Si(1) and three equivalent Si(2) atoms to form PSi4 tetrahedra that share corners with three equivalent Si(4)CuSi3 tetrahedra, corners with three equivalent P(2)Si4 tetrahedra, and corners with six equivalent P(1)Si4 tetrahedra. In the second P site, P(2) is bonded to one Si(2) and three equivalent Si(3) atoms to form PSi4 tetrahedra that share corners with three equivalent P(3)Cu3Si tetrahedra, corners with three equivalent P(1)Si4 tetrahedra, and corners with six equivalent P(2)Si4 tetrahedra. In the third P site, P(3) is bonded to three equivalent Cu(1) and one Si(3) atom to form PCu3Si tetrahedra that share corners with three equivalent Si(4)CuSi3 tetrahedra, corners with three equivalent P(2)Si4 tetrahedra, and corners with six equivalent P(3)Cu3Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSi4P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.769
_cell_length_b   11.769
_cell_length_c   11.769
_cell_angle_alpha   18.935
_cell_angle_beta   18.935
_cell_angle_gamma   18.935
_symmetry_Int_Tables_number   1
_cell_volume   149.986
_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
  Cu  Cu0  1  0.994  0.994  0.994  1.0
  Si  Si1  1  0.751  0.751  0.751  1.0
  Si  Si2  1  0.498  0.498  0.498  1.0
  Si  Si3  1  0.250  0.250  0.250  1.0
  Si  Si4  1  0.063  0.063  0.063  1.0
  P  P5  1  0.816  0.816  0.816  1.0
  P  P6  1  0.563  0.563  0.563  1.0
  P  P7  1  0.314  0.314  0.314  1.0
[/CIF]
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The compound described by CuSi4P3 is Clathrate-derived structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Si(4) and three equivalent P(3) atoms to form distorted CuSiP3 tetrahedra that share corners with three equivalent Si(3)P4 tetrahedra, corners with three equivalent Si(1)Si3P tetrahedra, and corners with six equivalent Cu(1)SiP3 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Si(4) and one P(1) atom to form distorted SiSi3P tetrahedra that share corners with three equivalent Cu(1)SiP3 tetrahedra, corners with three equivalent Si(2)P4 tetrahedra, and corners with six equivalent Si(1)Si3P tetrahedra. In the second Si site, Si(2) is bonded to one P(2) and three equivalent P(1) atoms to form SiP4 tetrahedra that share corners with three equivalent Si(3)P4 tetrahedra, corners with three equivalent Si(1)Si3P tetrahedra, and corners with six equivalent Si(2)P4 tetrahedra. In the third Si site, Si(3) is bonded to one P(3) and three equivalent P(2) atoms to form SiP4 tetrahedra that share corners with three equivalent Cu(1)SiP3 tetrahedra, corners with three equivalent Si(2)P4 tetrahedra, and corners with six equivalent Si(3)P4 tetrahedra. In the fourth Si site, Si(4) is bonded to one Cu(1) and three equivalent Si(1) atoms to form SiCuSi3 tetrahedra that share corners with three equivalent P(3)Cu3Si tetrahedra, corners with three equivalent P(1)Si4 tetrahedra, and corners with six equivalent Si(4)CuSi3 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Si(1) and three equivalent Si(2) atoms to form PSi4 tetrahedra that share corners with three equivalent Si(4)CuSi3 tetrahedra, corners with three equivalent P(2)Si4 tetrahedra, and corners with six equivalent P(1)Si4 tetrahedra. In the second P site, P(2) is bonded to one Si(2) and three equivalent Si(3) atoms to form PSi4 tetrahedra that share corners with three equivalent P(3)Cu3Si tetrahedra, corners with three equivalent P(1)Si4 tetrahedra, and corners with six equivalent P(2)Si4 tetrahedra. In the third P site, P(3) is bonded to three equivalent Cu(1) and one Si(3) atom to form PCu3Si tetrahedra that share corners with three equivalent Si(4)CuSi3 tetrahedra, corners with three equivalent P(2)Si4 tetrahedra, and corners with six equivalent P(3)Cu3Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSi4P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.769
_cell_length_b   11.769
_cell_length_c   11.769
_cell_angle_alpha   18.935
_cell_angle_beta   18.935
_cell_angle_gamma   18.935
_symmetry_Int_Tables_number   1
_cell_volume   149.986
_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
  Cu  Cu0  1  0.994  0.994  0.994  1.0
  Si  Si1  1  0.751  0.751  0.751  1.0
  Si  Si2  1  0.498  0.498  0.498  1.0
  Si  Si3  1  0.250  0.250  0.250  1.0
  Si  Si4  1  0.063  0.063  0.063  1.0
  P  P5  1  0.816  0.816  0.816  1.0
  P  P6  1  0.563  0.563  0.563  1.0
  P  P7  1  0.314  0.314  0.314  1.0
[/CIF]
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