The material structure described by Ni5(SeO3)4Br2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to two equivalent O(3), two equivalent O(6), and two equivalent Br(1) atoms. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted NiO5 square pyramids that share  an edgeedge with one Ni(3)BrO5 octahedra and  an edgeedge with one Ni(2)O5 square pyramid. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(6), two equivalent O(2), and one Br(1) atom to form distorted NiBrO5 octahedra that share  an edgeedge with one Ni(3)BrO5 octahedra and  an edgeedge with one Ni(2)O5 square pyramid. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(5), and one O(6) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one Se(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Ni(2) and one Se(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Se(1) atom. Br(1) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5Se4(BrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   7.740
_cell_length_c   7.823
_cell_angle_alpha   67.933
_cell_angle_beta   73.962
_cell_angle_gamma   81.579
_symmetry_Int_Tables_number   1
_cell_volume   351.033
_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
  Br  Br0  1  0.703  0.666  0.017  1.0
  Br  Br1  1  0.297  0.334  0.983  1.0
  Ni  Ni2  1  0.500  0.000  1.000  1.0
  Ni  Ni3  1  0.370  0.309  0.578  1.0
  Ni  Ni4  1  0.630  0.691  0.422  1.0
  Ni  Ni5  1  0.823  0.875  0.649  1.0
  Ni  Ni6  1  0.177  0.125  0.351  1.0
  O  O7  1  0.078  0.301  0.520  1.0
  O  O8  1  0.922  0.699  0.480  1.0
  O  O9  1  0.859  0.093  0.394  1.0
  O  O10  1  0.141  0.907  0.606  1.0
  O  O11  1  0.341  0.045  0.789  1.0
  O  O12  1  0.659  0.955  0.211  1.0
  O  O13  1  0.458  0.201  0.368  1.0
  O  O14  1  0.542  0.799  0.632  1.0
  O  O15  1  0.660  0.406  0.548  1.0
  O  O16  1  0.340  0.594  0.452  1.0
  O  O17  1  0.768  0.077  0.786  1.0
  O  O18  1  0.232  0.923  0.214  1.0
  Se  Se19  1  0.841  0.306  0.689  1.0
  Se  Se20  1  0.159  0.694  0.311  1.0
  Se  Se21  1  0.294  0.838  0.770  1.0
  Se  Se22  1  0.706  0.162  0.230  1.0
[/CIF]
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The material structure described by Ni5(SeO3)4Br2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to two equivalent O(3), two equivalent O(6), and two equivalent Br(1) atoms. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted NiO5 square pyramids that share  an edgeedge with one Ni(3)BrO5 octahedra and  an edgeedge with one Ni(2)O5 square pyramid. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(6), two equivalent O(2), and one Br(1) atom to form distorted NiBrO5 octahedra that share  an edgeedge with one Ni(3)BrO5 octahedra and  an edgeedge with one Ni(2)O5 square pyramid. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(5), and one O(6) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one Se(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Ni(2) and one Se(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Se(1) atom. Br(1) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5Se4(BrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   7.740
_cell_length_c   7.823
_cell_angle_alpha   67.933
_cell_angle_beta   73.962
_cell_angle_gamma   81.579
_symmetry_Int_Tables_number   1
_cell_volume   351.033
_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
  Br  Br0  1  0.703  0.666  0.017  1.0
  Br  Br1  1  0.297  0.334  0.983  1.0
  Ni  Ni2  1  0.500  0.000  1.000  1.0
  Ni  Ni3  1  0.370  0.309  0.578  1.0
  Ni  Ni4  1  0.630  0.691  0.422  1.0
  Ni  Ni5  1  0.823  0.875  0.649  1.0
  Ni  Ni6  1  0.177  0.125  0.351  1.0
  O  O7  1  0.078  0.301  0.520  1.0
  O  O8  1  0.922  0.699  0.480  1.0
  O  O9  1  0.859  0.093  0.394  1.0
  O  O10  1  0.141  0.907  0.606  1.0
  O  O11  1  0.341  0.045  0.789  1.0
  O  O12  1  0.659  0.955  0.211  1.0
  O  O13  1  0.458  0.201  0.368  1.0
  O  O14  1  0.542  0.799  0.632  1.0
  O  O15  1  0.660  0.406  0.548  1.0
  O  O16  1  0.340  0.594  0.452  1.0
  O  O17  1  0.768  0.077  0.786  1.0
  O  O18  1  0.232  0.923  0.214  1.0
  Se  Se19  1  0.841  0.306  0.689  1.0
  Se  Se20  1  0.159  0.694  0.311  1.0
  Se  Se21  1  0.294  0.838  0.770  1.0
  Se  Se22  1  0.706  0.162  0.230  1.0
[/CIF]
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