The structure described by ZrP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing PZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P(2) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing PZr6 octahedra. is represented by the CIF file [CIF]
data_ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.709
_cell_length_b   3.709
_cell_length_c   12.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.704
_cell_formula_units_Z   4
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  0.333  0.667  0.384  1.0
  Zr  Zr1  1  0.667  0.333  0.884  1.0
  Zr  Zr2  1  0.667  0.333  0.616  1.0
  Zr  Zr3  1  0.333  0.667  0.116  1.0
  P  P4  1  0.667  0.333  0.250  1.0
  P  P5  1  0.333  0.667  0.750  1.0
  P  P6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by ZrP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent P(1) and three equivalent P(2) atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing PZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P(2) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing PZr6 octahedra. is represented by the CIF file [CIF]
data_ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.709
_cell_length_b   3.709
_cell_length_c   12.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.704
_cell_formula_units_Z   4
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  0.333  0.667  0.384  1.0
  Zr  Zr1  1  0.667  0.333  0.884  1.0
  Zr  Zr2  1  0.667  0.333  0.616  1.0
  Zr  Zr3  1  0.333  0.667  0.116  1.0
  P  P4  1  0.667  0.333  0.250  1.0
  P  P5  1  0.333  0.667  0.750  1.0
  P  P6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.000  0.000  0.000  1.0
[/CIF]
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