The structure described by Zr2Ni12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(3), six equivalent Ni(4), and six equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Ni(4), six equivalent Ni(1), and six equivalent P(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. In the third Ni site, Ni(3) is bonded to one Zr(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted NiZrP4 tetrahedra that share corners with two equivalent Ni(4)Zr3P4 tetrahedra, corners with six equivalent Ni(3)ZrP4 tetrahedra, edges with two equivalent Ni(4)Zr3P4 tetrahedra, and faces with two equivalent Ni(4)Zr3P4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one Zr(2), two equivalent Zr(1), two equivalent P(2), and two equivalent P(3) atoms to form distorted NiZr3P4 tetrahedra that share corners with two equivalent Ni(3)ZrP4 tetrahedra, corners with six equivalent Ni(4)Zr3P4 tetrahedra, edges with two equivalent Ni(4)Zr3P4 tetrahedra, edges with two equivalent Ni(3)ZrP4 tetrahedra, faces with two equivalent Ni(4)Zr3P4 tetrahedra, and faces with two equivalent Ni(3)ZrP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(3) and six equivalent Ni(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. is represented by the CIF file [CIF]
data_Zr2Ni12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   3.567
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   246.612
_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
  Zr  Zr0  1  1.000  1.000  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.500  1.0
  Ni  Ni2  1  0.295  0.395  1.000  1.0
  Ni  Ni3  1  0.886  0.461  0.500  1.0
  Ni  Ni4  1  0.100  0.705  0.000  1.0
  Ni  Ni5  1  0.539  0.425  0.500  1.0
  Ni  Ni6  1  0.390  0.177  1.000  1.0
  Ni  Ni7  1  0.786  0.609  1.000  1.0
  Ni  Ni8  1  0.823  0.214  0.000  1.0
  Ni  Ni9  1  0.231  0.946  0.500  1.0
  Ni  Ni10  1  0.054  0.285  0.500  1.0
  Ni  Ni11  1  0.715  0.769  0.500  1.0
  Ni  Ni12  1  0.575  0.114  0.500  1.0
  Ni  Ni13  1  0.605  0.900  0.000  1.0
  P  P14  1  0.667  0.333  0.000  1.0
  P  P15  1  0.079  0.451  1.000  1.0
  P  P16  1  0.257  0.215  0.500  1.0
  P  P17  1  0.785  0.042  0.500  1.0
  P  P18  1  0.958  0.743  0.500  1.0
  P  P19  1  0.549  0.628  0.000  1.0
  P  P20  1  0.372  0.921  1.000  1.0
[/CIF]
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The structure described by Zr2Ni12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), three equivalent Ni(3), six equivalent Ni(4), and six equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 15-coordinate geometry to three equivalent Ni(4), six equivalent Ni(1), and six equivalent P(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(2) atoms. In the third Ni site, Ni(3) is bonded to one Zr(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted NiZrP4 tetrahedra that share corners with two equivalent Ni(4)Zr3P4 tetrahedra, corners with six equivalent Ni(3)ZrP4 tetrahedra, edges with two equivalent Ni(4)Zr3P4 tetrahedra, and faces with two equivalent Ni(4)Zr3P4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one Zr(2), two equivalent Zr(1), two equivalent P(2), and two equivalent P(3) atoms to form distorted NiZr3P4 tetrahedra that share corners with two equivalent Ni(3)ZrP4 tetrahedra, corners with six equivalent Ni(4)Zr3P4 tetrahedra, edges with two equivalent Ni(4)Zr3P4 tetrahedra, edges with two equivalent Ni(3)ZrP4 tetrahedra, faces with two equivalent Ni(4)Zr3P4 tetrahedra, and faces with two equivalent Ni(3)ZrP4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(3) and six equivalent Ni(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent Ni(4) atoms. is represented by the CIF file [CIF]
data_Zr2Ni12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   3.567
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   246.612
_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
  Zr  Zr0  1  1.000  1.000  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.500  1.0
  Ni  Ni2  1  0.295  0.395  1.000  1.0
  Ni  Ni3  1  0.886  0.461  0.500  1.0
  Ni  Ni4  1  0.100  0.705  0.000  1.0
  Ni  Ni5  1  0.539  0.425  0.500  1.0
  Ni  Ni6  1  0.390  0.177  1.000  1.0
  Ni  Ni7  1  0.786  0.609  1.000  1.0
  Ni  Ni8  1  0.823  0.214  0.000  1.0
  Ni  Ni9  1  0.231  0.946  0.500  1.0
  Ni  Ni10  1  0.054  0.285  0.500  1.0
  Ni  Ni11  1  0.715  0.769  0.500  1.0
  Ni  Ni12  1  0.575  0.114  0.500  1.0
  Ni  Ni13  1  0.605  0.900  0.000  1.0
  P  P14  1  0.667  0.333  0.000  1.0
  P  P15  1  0.079  0.451  1.000  1.0
  P  P16  1  0.257  0.215  0.500  1.0
  P  P17  1  0.785  0.042  0.500  1.0
  P  P18  1  0.958  0.743  0.500  1.0
  P  P19  1  0.549  0.628  0.000  1.0
  P  P20  1  0.372  0.921  1.000  1.0
[/CIF]
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