The structure described by Ni3(BO3)2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Ni3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.447
_cell_length_b   5.393
_cell_length_c   8.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   198.714
_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
  Ni  Ni0  1  1.000  0.000  1.000  1.0
  Ni  Ni1  1  0.000  0.500  0.816  1.0
  Ni  Ni2  1  0.500  0.000  0.684  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.184  1.0
  Ni  Ni5  1  0.500  0.000  0.316  1.0
  B  B6  1  0.042  0.246  0.500  1.0
  B  B7  1  0.958  0.754  0.500  1.0
  B  B8  1  0.458  0.746  0.000  1.0
  B  B9  1  0.542  0.254  0.000  1.0
  O  O10  1  0.746  0.175  0.500  1.0
  O  O11  1  0.254  0.825  0.500  1.0
  O  O12  1  0.754  0.675  0.000  1.0
  O  O13  1  0.246  0.325  0.000  1.0
  O  O14  1  0.202  0.298  0.359  1.0
  O  O15  1  0.798  0.702  0.359  1.0
  O  O16  1  0.298  0.799  0.141  1.0
  O  O17  1  0.702  0.201  0.141  1.0
  O  O18  1  0.798  0.701  0.641  1.0
  O  O19  1  0.202  0.299  0.641  1.0
  O  O20  1  0.702  0.202  0.859  1.0
  O  O21  1  0.298  0.798  0.859  1.0
[/CIF]
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The structure described by Ni3(BO3)2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Ni3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.447
_cell_length_b   5.393
_cell_length_c   8.286
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   198.714
_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
  Ni  Ni0  1  1.000  0.000  1.000  1.0
  Ni  Ni1  1  0.000  0.500  0.816  1.0
  Ni  Ni2  1  0.500  0.000  0.684  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.184  1.0
  Ni  Ni5  1  0.500  0.000  0.316  1.0
  B  B6  1  0.042  0.246  0.500  1.0
  B  B7  1  0.958  0.754  0.500  1.0
  B  B8  1  0.458  0.746  0.000  1.0
  B  B9  1  0.542  0.254  0.000  1.0
  O  O10  1  0.746  0.175  0.500  1.0
  O  O11  1  0.254  0.825  0.500  1.0
  O  O12  1  0.754  0.675  0.000  1.0
  O  O13  1  0.246  0.325  0.000  1.0
  O  O14  1  0.202  0.298  0.359  1.0
  O  O15  1  0.798  0.702  0.359  1.0
  O  O16  1  0.298  0.799  0.141  1.0
  O  O17  1  0.702  0.201  0.141  1.0
  O  O18  1  0.798  0.701  0.641  1.0
  O  O19  1  0.202  0.299  0.641  1.0
  O  O20  1  0.702  0.202  0.859  1.0
  O  O21  1  0.298  0.798  0.859  1.0
[/CIF]
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