The compound described by Cr3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one P(1), one P(2), two equivalent P(3), and two equivalent P(4) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one P(3), one P(4), two equivalent P(1), and two equivalent P(2) atoms. In the third Cr site, Cr(3) is bonded to one P(3), one P(4), two equivalent P(1), and two equivalent P(2) atoms to form distorted edge-sharing CrP6 octahedra. Ni(1) is bonded in a 6-coordinate geometry to one P(1), one P(2), two equivalent P(3), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Ni(1) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Ni(1) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Ni(1) atoms. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.092
_cell_length_b   5.318
_cell_length_c   5.990
_cell_angle_alpha   89.855
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.503
_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
  Cr  Cr0  1  0.000  0.008  0.805  1.0
  Cr  Cr1  1  0.500  0.494  0.290  1.0
  Cr  Cr2  1  0.500  0.995  0.203  1.0
  Ni  Ni3  1  0.000  0.506  0.697  1.0
  P  P4  1  0.000  0.698  0.067  1.0
  P  P5  1  0.000  0.187  0.440  1.0
  P  P6  1  0.500  0.305  0.929  1.0
  P  P7  1  0.500  0.807  0.569  1.0
[/CIF]
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The compound described by Cr3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one P(1), one P(2), two equivalent P(3), and two equivalent P(4) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one P(3), one P(4), two equivalent P(1), and two equivalent P(2) atoms. In the third Cr site, Cr(3) is bonded to one P(3), one P(4), two equivalent P(1), and two equivalent P(2) atoms to form distorted edge-sharing CrP6 octahedra. Ni(1) is bonded in a 6-coordinate geometry to one P(1), one P(2), two equivalent P(3), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Ni(1) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(3), and one Ni(1) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Ni(1) atoms. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Cr(2), one Cr(3), two equivalent Cr(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.092
_cell_length_b   5.318
_cell_length_c   5.990
_cell_angle_alpha   89.855
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.503
_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
  Cr  Cr0  1  0.000  0.008  0.805  1.0
  Cr  Cr1  1  0.500  0.494  0.290  1.0
  Cr  Cr2  1  0.500  0.995  0.203  1.0
  Ni  Ni3  1  0.000  0.506  0.697  1.0
  P  P4  1  0.000  0.698  0.067  1.0
  P  P5  1  0.000  0.187  0.440  1.0
  P  P6  1  0.500  0.305  0.929  1.0
  P  P7  1  0.500  0.807  0.569  1.0
[/CIF]
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