The compound described by NbNi3(PO4)4 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with four equivalent Nb(1)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Nb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-58°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Nb(1)O6 pentagonal pyramids, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Ni(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Nb(1), one Ni(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   4.912
_cell_length_c   10.006
_cell_angle_alpha   89.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.734
_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
  Nb  Nb0  1  0.500  0.973  0.724  1.0
  Ni  Ni1  1  0.000  0.031  0.269  1.0
  Ni  Ni2  1  0.000  0.458  0.778  1.0
  Ni  Ni3  1  0.500  0.543  0.231  1.0
  P  P4  1  0.500  0.084  0.393  1.0
  P  P5  1  0.500  0.396  0.912  1.0
  P  P6  1  0.000  0.594  0.098  1.0
  P  P7  1  0.000  0.930  0.591  1.0
  O  O8  1  0.500  0.148  0.553  1.0
  O  O9  1  0.294  0.235  0.331  1.0
  O  O10  1  0.706  0.235  0.331  1.0
  O  O11  1  0.000  0.233  0.615  1.0
  O  O12  1  0.000  0.282  0.112  1.0
  O  O13  1  0.301  0.250  0.831  1.0
  O  O14  1  0.699  0.250  0.831  1.0
  O  O15  1  0.500  0.337  0.058  1.0
  O  O16  1  0.000  0.657  0.947  1.0
  O  O17  1  0.795  0.736  0.169  1.0
  O  O18  1  0.205  0.736  0.169  1.0
  O  O19  1  0.500  0.701  0.873  1.0
  O  O20  1  0.500  0.778  0.390  1.0
  O  O21  1  0.794  0.788  0.674  1.0
  O  O22  1  0.206  0.788  0.674  1.0
  O  O23  1  0.000  0.836  0.449  1.0
[/CIF]
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The compound described by NbNi3(PO4)4 crystallizes in the monoclinic Pm space group. Nb(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with four equivalent Nb(1)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Nb(1)O6 pentagonal pyramid, and  an edgeedge with one Nb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-58°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Nb(1)O6 pentagonal pyramids, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Ni(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Nb(1), one Ni(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   4.912
_cell_length_c   10.006
_cell_angle_alpha   89.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.734
_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
  Nb  Nb0  1  0.500  0.973  0.724  1.0
  Ni  Ni1  1  0.000  0.031  0.269  1.0
  Ni  Ni2  1  0.000  0.458  0.778  1.0
  Ni  Ni3  1  0.500  0.543  0.231  1.0
  P  P4  1  0.500  0.084  0.393  1.0
  P  P5  1  0.500  0.396  0.912  1.0
  P  P6  1  0.000  0.594  0.098  1.0
  P  P7  1  0.000  0.930  0.591  1.0
  O  O8  1  0.500  0.148  0.553  1.0
  O  O9  1  0.294  0.235  0.331  1.0
  O  O10  1  0.706  0.235  0.331  1.0
  O  O11  1  0.000  0.233  0.615  1.0
  O  O12  1  0.000  0.282  0.112  1.0
  O  O13  1  0.301  0.250  0.831  1.0
  O  O14  1  0.699  0.250  0.831  1.0
  O  O15  1  0.500  0.337  0.058  1.0
  O  O16  1  0.000  0.657  0.947  1.0
  O  O17  1  0.795  0.736  0.169  1.0
  O  O18  1  0.205  0.736  0.169  1.0
  O  O19  1  0.500  0.701  0.873  1.0
  O  O20  1  0.500  0.778  0.390  1.0
  O  O21  1  0.794  0.788  0.674  1.0
  O  O22  1  0.206  0.788  0.674  1.0
  O  O23  1  0.000  0.836  0.449  1.0
[/CIF]
.