The material described by ZrNi5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. Zr(1) is bonded to one O(4), one O(8), two equivalent O(10), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. In the second Ni site, Ni(2) is bonded to one O(6), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the third Ni site, Ni(3) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), two equivalent O(10), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the fifth Ni site, Ni(5) is bonded to one O(3), one O(7), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-65°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(9) is bonded to one Ni(2), two equivalent Ni(4), and two equivalent Ni(5) atoms to form ONi5 square pyramids that share corners with two equivalent O(10)Zr2Ni3 square pyramids,  a cornercorner with one O(6)Zr2Ni2 tetrahedra, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra,  an edgeedge with one O(10)Zr2Ni3 square pyramid, edges with two equivalent O(9)Ni5 square pyramids, and  an edgeedge with one O(5)Ni4 tetrahedra. In the second O site, O(10) is bonded to two equivalent Zr(1), one Ni(1), and two equivalent Ni(4) atoms to form OZr2Ni3 square pyramids that share corners with two equivalent O(9)Ni5 square pyramids,  a cornercorner with one O(5)Ni4 tetrahedra, corners with two equivalent O(6)Zr2Ni2 tetrahedra,  an edgeedge with one O(9)Ni5 square pyramid, edges with two equivalent O(10)Zr2Ni3 square pyramids,  an edgeedge with one O(6)Zr2Ni2 tetrahedra, and edges with two equivalent O(1)Ni3B tetrahedra. In the third O site, O(1) is bonded to one Ni(4), two equivalent Ni(1), and one B(1) atom to form distorted ONi3B tetrahedra that share corners with two equivalent O(9)Ni5 square pyramids, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra, and edges with two equivalent O(10)Zr2Ni3 square pyramids. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(4), two equivalent Ni(2), and one B(2) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ni(5), two equivalent Ni(3), and one B(1) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1), two equivalent Ni(3), and one B(2) atom. In the seventh O site, O(5) is bonded to one Ni(1), one Ni(3), and two equivalent Ni(5) atoms to form ONi4 tetrahedra that share  a cornercorner with one O(10)Zr2Ni3 square pyramid, corners with two equivalent O(9)Ni5 square pyramids,  a cornercorner with one O(6)Zr2Ni2 tetrahedra, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra, and  an edgeedge with one O(9)Ni5 square pyramid. In the eighth O site, O(6) is bonded to two equivalent Zr(1), one Ni(2), and one Ni(3) atom to form distorted OZr2Ni2 tetrahedra that share  a cornercorner with one O(9)Ni5 square pyramid, corners with two equivalent O(10)Zr2Ni3 square pyramids,  a cornercorner with one O(5)Ni4 tetrahedra, corners with two equivalent O(6)Zr2Ni2 tetrahedra, and  an edgeedge with one O(10)Zr2Ni3 square pyramid. In the ninth O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ni(5), two equivalent Ni(2), and one B(1) atom. In the tenth O site, O(8) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Ni(1), and one B(2) atom. is represented by the CIF file [CIF]
data_ZrNi5(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.143
_cell_length_b   9.353
_cell_length_c   12.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   367.493
_cell_formula_units_Z   2
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  0.000  0.011  0.616  1.0
  Zr  Zr1  1  0.000  0.989  0.116  1.0
  Ni  Ni2  1  0.500  0.268  0.220  1.0
  Ni  Ni3  1  0.500  0.262  0.786  1.0
  Ni  Ni4  1  0.500  0.738  0.286  1.0
  Ni  Ni5  1  0.500  0.732  0.720  1.0
  Ni  Ni6  1  0.500  0.266  0.496  1.0
  Ni  Ni7  1  0.500  0.734  0.996  1.0
  Ni  Ni8  1  0.000  0.734  0.495  1.0
  Ni  Ni9  1  0.000  0.266  0.995  1.0
  Ni  Ni10  1  0.000  0.487  0.384  1.0
  Ni  Ni11  1  0.000  0.513  0.884  1.0
  B  B12  1  0.000  0.528  0.140  1.0
  B  B13  1  0.000  0.976  0.860  1.0
  B  B14  1  0.000  0.024  0.360  1.0
  B  B15  1  0.000  0.472  0.640  1.0
  O  O16  1  0.000  0.378  0.141  1.0
  O  O17  1  0.000  0.123  0.856  1.0
  O  O18  1  0.000  0.877  0.356  1.0
  O  O19  1  0.000  0.622  0.641  1.0
  O  O20  1  0.000  0.397  0.544  1.0
  O  O21  1  0.000  0.099  0.457  1.0
  O  O22  1  0.000  0.901  0.957  1.0
  O  O23  1  0.000  0.603  0.044  1.0
  O  O24  1  0.500  0.358  0.357  1.0
  O  O25  1  0.500  0.150  0.645  1.0
  O  O26  1  0.500  0.850  0.145  1.0
  O  O27  1  0.500  0.642  0.857  1.0
  O  O28  1  0.000  0.601  0.237  1.0
  O  O29  1  0.000  0.897  0.765  1.0
  O  O30  1  0.000  0.103  0.265  1.0
  O  O31  1  0.000  0.399  0.737  1.0
  O  O32  1  0.500  0.640  0.424  1.0
  O  O33  1  0.500  0.867  0.577  1.0
  O  O34  1  0.500  0.133  0.077  1.0
  O  O35  1  0.500  0.360  0.924  1.0
[/CIF]
.
The material described by ZrNi5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. Zr(1) is bonded to one O(4), one O(8), two equivalent O(10), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. In the second Ni site, Ni(2) is bonded to one O(6), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the third Ni site, Ni(3) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), two equivalent O(10), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Zr(1)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the fifth Ni site, Ni(5) is bonded to one O(3), one O(7), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-65°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(9) is bonded to one Ni(2), two equivalent Ni(4), and two equivalent Ni(5) atoms to form ONi5 square pyramids that share corners with two equivalent O(10)Zr2Ni3 square pyramids,  a cornercorner with one O(6)Zr2Ni2 tetrahedra, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra,  an edgeedge with one O(10)Zr2Ni3 square pyramid, edges with two equivalent O(9)Ni5 square pyramids, and  an edgeedge with one O(5)Ni4 tetrahedra. In the second O site, O(10) is bonded to two equivalent Zr(1), one Ni(1), and two equivalent Ni(4) atoms to form OZr2Ni3 square pyramids that share corners with two equivalent O(9)Ni5 square pyramids,  a cornercorner with one O(5)Ni4 tetrahedra, corners with two equivalent O(6)Zr2Ni2 tetrahedra,  an edgeedge with one O(9)Ni5 square pyramid, edges with two equivalent O(10)Zr2Ni3 square pyramids,  an edgeedge with one O(6)Zr2Ni2 tetrahedra, and edges with two equivalent O(1)Ni3B tetrahedra. In the third O site, O(1) is bonded to one Ni(4), two equivalent Ni(1), and one B(1) atom to form distorted ONi3B tetrahedra that share corners with two equivalent O(9)Ni5 square pyramids, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra, and edges with two equivalent O(10)Zr2Ni3 square pyramids. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(4), two equivalent Ni(2), and one B(2) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ni(5), two equivalent Ni(3), and one B(1) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1), two equivalent Ni(3), and one B(2) atom. In the seventh O site, O(5) is bonded to one Ni(1), one Ni(3), and two equivalent Ni(5) atoms to form ONi4 tetrahedra that share  a cornercorner with one O(10)Zr2Ni3 square pyramid, corners with two equivalent O(9)Ni5 square pyramids,  a cornercorner with one O(6)Zr2Ni2 tetrahedra, corners with two equivalent O(1)Ni3B tetrahedra, corners with two equivalent O(5)Ni4 tetrahedra, and  an edgeedge with one O(9)Ni5 square pyramid. In the eighth O site, O(6) is bonded to two equivalent Zr(1), one Ni(2), and one Ni(3) atom to form distorted OZr2Ni2 tetrahedra that share  a cornercorner with one O(9)Ni5 square pyramid, corners with two equivalent O(10)Zr2Ni3 square pyramids,  a cornercorner with one O(5)Ni4 tetrahedra, corners with two equivalent O(6)Zr2Ni2 tetrahedra, and  an edgeedge with one O(10)Zr2Ni3 square pyramid. In the ninth O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ni(5), two equivalent Ni(2), and one B(1) atom. In the tenth O site, O(8) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Ni(1), and one B(2) atom. is represented by the CIF file [CIF]
data_ZrNi5(BO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.143
_cell_length_b   9.353
_cell_length_c   12.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   367.493
_cell_formula_units_Z   2
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  0.000  0.011  0.616  1.0
  Zr  Zr1  1  0.000  0.989  0.116  1.0
  Ni  Ni2  1  0.500  0.268  0.220  1.0
  Ni  Ni3  1  0.500  0.262  0.786  1.0
  Ni  Ni4  1  0.500  0.738  0.286  1.0
  Ni  Ni5  1  0.500  0.732  0.720  1.0
  Ni  Ni6  1  0.500  0.266  0.496  1.0
  Ni  Ni7  1  0.500  0.734  0.996  1.0
  Ni  Ni8  1  0.000  0.734  0.495  1.0
  Ni  Ni9  1  0.000  0.266  0.995  1.0
  Ni  Ni10  1  0.000  0.487  0.384  1.0
  Ni  Ni11  1  0.000  0.513  0.884  1.0
  B  B12  1  0.000  0.528  0.140  1.0
  B  B13  1  0.000  0.976  0.860  1.0
  B  B14  1  0.000  0.024  0.360  1.0
  B  B15  1  0.000  0.472  0.640  1.0
  O  O16  1  0.000  0.378  0.141  1.0
  O  O17  1  0.000  0.123  0.856  1.0
  O  O18  1  0.000  0.877  0.356  1.0
  O  O19  1  0.000  0.622  0.641  1.0
  O  O20  1  0.000  0.397  0.544  1.0
  O  O21  1  0.000  0.099  0.457  1.0
  O  O22  1  0.000  0.901  0.957  1.0
  O  O23  1  0.000  0.603  0.044  1.0
  O  O24  1  0.500  0.358  0.357  1.0
  O  O25  1  0.500  0.150  0.645  1.0
  O  O26  1  0.500  0.850  0.145  1.0
  O  O27  1  0.500  0.642  0.857  1.0
  O  O28  1  0.000  0.601  0.237  1.0
  O  O29  1  0.000  0.897  0.765  1.0
  O  O30  1  0.000  0.103  0.265  1.0
  O  O31  1  0.000  0.399  0.737  1.0
  O  O32  1  0.500  0.640  0.424  1.0
  O  O33  1  0.500  0.867  0.577  1.0
  O  O34  1  0.500  0.133  0.077  1.0
  O  O35  1  0.500  0.360  0.924  1.0
[/CIF]
.