The material described by Zr4CuP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. Zr(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent P(1) atoms. Cu(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Cu(1) atoms. P(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.499
_cell_length_b   6.499
_cell_length_c   5.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.183
_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
  Zr  Zr0  1  0.161  0.653  0.500  1.0
  Zr  Zr1  1  0.653  0.839  0.500  1.0
  Zr  Zr2  1  0.347  0.161  0.500  1.0
  Zr  Zr3  1  0.839  0.653  0.000  1.0
  Zr  Zr4  1  0.839  0.347  0.500  1.0
  Zr  Zr5  1  0.347  0.839  0.000  1.0
  Zr  Zr6  1  0.653  0.161  0.000  1.0
  Zr  Zr7  1  0.161  0.347  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.250  1.0
  Cu  Cu9  1  0.000  0.000  0.750  1.0
  P  P10  1  0.500  0.500  0.750  1.0
  P  P11  1  0.500  0.500  0.250  1.0
[/CIF]
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The material described by Zr4CuP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. Zr(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent P(1) atoms. Cu(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Cu(1) atoms. P(1) is bonded in a 8-coordinate geometry to eight equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.499
_cell_length_b   6.499
_cell_length_c   5.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.183
_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
  Zr  Zr0  1  0.161  0.653  0.500  1.0
  Zr  Zr1  1  0.653  0.839  0.500  1.0
  Zr  Zr2  1  0.347  0.161  0.500  1.0
  Zr  Zr3  1  0.839  0.653  0.000  1.0
  Zr  Zr4  1  0.839  0.347  0.500  1.0
  Zr  Zr5  1  0.347  0.839  0.000  1.0
  Zr  Zr6  1  0.653  0.161  0.000  1.0
  Zr  Zr7  1  0.161  0.347  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.250  1.0
  Cu  Cu9  1  0.000  0.000  0.750  1.0
  P  P10  1  0.500  0.500  0.750  1.0
  P  P11  1  0.500  0.500  0.250  1.0
[/CIF]
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