The material described by Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 15-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), three equivalent Ni(3), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), one P(2), two equivalent P(3), and three equivalent P(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), one P(1), one P(3), and two equivalent P(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Zr(2), three equivalent Zr(1), one P(1), one P(2), and two equivalent P(3) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Zr(2), three equivalent Zr(1), one P(3), and three equivalent P(2) atoms to form distorted NiZr5P4 tetrahedra that share corners with eight equivalent P(1)Zr5Ni2 pentagonal bipyramids, edges with two equivalent P(1)Zr5Ni2 pentagonal bipyramids, and faces with four equivalent Ni(3)Zr5P4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Zr(1), three equivalent Zr(2), one Ni(1), and one Ni(2) atom to form distorted PZr5Ni2 pentagonal bipyramids that share corners with eight equivalent Ni(3)Zr5P4 tetrahedra, edges with four equivalent P(1)Zr5Ni2 pentagonal bipyramids, and edges with two equivalent Ni(3)Zr5P4 tetrahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ni(2), two equivalent Ni(1), and three equivalent Ni(3) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Zr2(NiP)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   10.000
_cell_length_c   12.261
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.616
_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  0.250  0.073  0.209  1.0
  Zr  Zr1  1  0.750  0.927  0.791  1.0
  Zr  Zr2  1  0.750  0.573  0.291  1.0
  Zr  Zr3  1  0.250  0.427  0.709  1.0
  Zr  Zr4  1  0.250  0.163  0.496  1.0
  Zr  Zr5  1  0.750  0.837  0.504  1.0
  Zr  Zr6  1  0.750  0.663  0.004  1.0
  Zr  Zr7  1  0.250  0.337  0.996  1.0
  Ni  Ni8  1  0.250  0.725  0.665  1.0
  Ni  Ni9  1  0.750  0.275  0.335  1.0
  Ni  Ni10  1  0.750  0.225  0.835  1.0
  Ni  Ni11  1  0.250  0.775  0.165  1.0
  Ni  Ni12  1  0.250  0.365  0.218  1.0
  Ni  Ni13  1  0.750  0.635  0.782  1.0
  Ni  Ni14  1  0.750  0.865  0.282  1.0
  Ni  Ni15  1  0.250  0.135  0.718  1.0
  Ni  Ni16  1  0.250  0.596  0.484  1.0
  Ni  Ni17  1  0.750  0.404  0.517  1.0
  Ni  Ni18  1  0.750  0.096  0.016  1.0
  Ni  Ni19  1  0.250  0.904  0.983  1.0
  P  P20  1  0.250  0.945  0.629  1.0
  P  P21  1  0.750  0.055  0.371  1.0
  P  P22  1  0.750  0.445  0.871  1.0
  P  P23  1  0.250  0.555  0.129  1.0
  P  P24  1  0.250  0.397  0.399  1.0
  P  P25  1  0.750  0.603  0.601  1.0
  P  P26  1  0.750  0.897  0.101  1.0
  P  P27  1  0.250  0.103  0.899  1.0
  P  P28  1  0.250  0.763  0.354  1.0
  P  P29  1  0.750  0.237  0.646  1.0
  P  P30  1  0.750  0.263  0.146  1.0
  P  P31  1  0.250  0.737  0.854  1.0
[/CIF]
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The material described by Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 15-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), three equivalent Ni(3), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), one P(2), two equivalent P(3), and three equivalent P(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), one P(1), one P(3), and two equivalent P(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Zr(2), three equivalent Zr(1), one P(1), one P(2), and two equivalent P(3) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Zr(2), three equivalent Zr(1), one P(3), and three equivalent P(2) atoms to form distorted NiZr5P4 tetrahedra that share corners with eight equivalent P(1)Zr5Ni2 pentagonal bipyramids, edges with two equivalent P(1)Zr5Ni2 pentagonal bipyramids, and faces with four equivalent Ni(3)Zr5P4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Zr(1), three equivalent Zr(2), one Ni(1), and one Ni(2) atom to form distorted PZr5Ni2 pentagonal bipyramids that share corners with eight equivalent Ni(3)Zr5P4 tetrahedra, edges with four equivalent P(1)Zr5Ni2 pentagonal bipyramids, and edges with two equivalent Ni(3)Zr5P4 tetrahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(1), one Ni(2), two equivalent Ni(1), and three equivalent Ni(3) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Zr2(NiP)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   10.000
_cell_length_c   12.261
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.616
_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  0.250  0.073  0.209  1.0
  Zr  Zr1  1  0.750  0.927  0.791  1.0
  Zr  Zr2  1  0.750  0.573  0.291  1.0
  Zr  Zr3  1  0.250  0.427  0.709  1.0
  Zr  Zr4  1  0.250  0.163  0.496  1.0
  Zr  Zr5  1  0.750  0.837  0.504  1.0
  Zr  Zr6  1  0.750  0.663  0.004  1.0
  Zr  Zr7  1  0.250  0.337  0.996  1.0
  Ni  Ni8  1  0.250  0.725  0.665  1.0
  Ni  Ni9  1  0.750  0.275  0.335  1.0
  Ni  Ni10  1  0.750  0.225  0.835  1.0
  Ni  Ni11  1  0.250  0.775  0.165  1.0
  Ni  Ni12  1  0.250  0.365  0.218  1.0
  Ni  Ni13  1  0.750  0.635  0.782  1.0
  Ni  Ni14  1  0.750  0.865  0.282  1.0
  Ni  Ni15  1  0.250  0.135  0.718  1.0
  Ni  Ni16  1  0.250  0.596  0.484  1.0
  Ni  Ni17  1  0.750  0.404  0.517  1.0
  Ni  Ni18  1  0.750  0.096  0.016  1.0
  Ni  Ni19  1  0.250  0.904  0.983  1.0
  P  P20  1  0.250  0.945  0.629  1.0
  P  P21  1  0.750  0.055  0.371  1.0
  P  P22  1  0.750  0.445  0.871  1.0
  P  P23  1  0.250  0.555  0.129  1.0
  P  P24  1  0.250  0.397  0.399  1.0
  P  P25  1  0.750  0.603  0.601  1.0
  P  P26  1  0.750  0.897  0.101  1.0
  P  P27  1  0.250  0.103  0.899  1.0
  P  P28  1  0.250  0.763  0.354  1.0
  P  P29  1  0.750  0.237  0.646  1.0
  P  P30  1  0.750  0.263  0.146  1.0
  P  P31  1  0.250  0.737  0.854  1.0
[/CIF]
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