The compound described by Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(6), and four equivalent B(3) atoms. In the second Cr site, Cr(2) is bonded to two equivalent B(1), two equivalent B(3), four equivalent B(2), and four equivalent B(6) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. In the third Cr site, Cr(3) is bonded to two equivalent B(2), two equivalent B(4), four equivalent B(1), and four equivalent B(5) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. Ni(1) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(5), and four equivalent B(4) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Cr(3), one B(5), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Cr(2), one B(6), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Cr(1), one Ni(1), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Cr(1), two equivalent Cr(3), four equivalent Ni(1), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to four equivalent Cr(3), two equivalent Ni(1), one B(1), and two equivalent B(4) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(2), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.035
_cell_length_b   9.035
_cell_length_c   2.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.956
_symmetry_Int_Tables_number   1
_cell_volume   78.759
_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  0.796  0.204  0.500  1.0
  Cr  Cr1  1  0.929  0.071  0.000  1.0
  Cr  Cr2  1  0.072  0.928  0.500  1.0
  Ni  Ni3  1  0.202  0.798  0.000  1.0
  B  B4  1  0.525  0.475  0.000  1.0
  B  B5  1  0.476  0.524  0.500  1.0
  B  B6  1  0.325  0.675  0.000  1.0
  B  B7  1  0.674  0.326  0.500  1.0
  B  B8  1  0.621  0.379  0.000  1.0
  B  B9  1  0.379  0.621  0.500  1.0
[/CIF]
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The compound described by Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(6), and four equivalent B(3) atoms. In the second Cr site, Cr(2) is bonded to two equivalent B(1), two equivalent B(3), four equivalent B(2), and four equivalent B(6) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. In the third Cr site, Cr(3) is bonded to two equivalent B(2), two equivalent B(4), four equivalent B(1), and four equivalent B(5) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. Ni(1) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(5), and four equivalent B(4) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Cr(3), one B(5), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Cr(2), one B(6), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Cr(1), one Ni(1), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Cr(1), two equivalent Cr(3), four equivalent Ni(1), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to four equivalent Cr(3), two equivalent Ni(1), one B(1), and two equivalent B(4) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(2), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.035
_cell_length_b   9.035
_cell_length_c   2.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.956
_symmetry_Int_Tables_number   1
_cell_volume   78.759
_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  0.796  0.204  0.500  1.0
  Cr  Cr1  1  0.929  0.071  0.000  1.0
  Cr  Cr2  1  0.072  0.928  0.500  1.0
  Ni  Ni3  1  0.202  0.798  0.000  1.0
  B  B4  1  0.525  0.475  0.000  1.0
  B  B5  1  0.476  0.524  0.500  1.0
  B  B6  1  0.325  0.675  0.000  1.0
  B  B7  1  0.674  0.326  0.500  1.0
  B  B8  1  0.621  0.379  0.000  1.0
  B  B9  1  0.379  0.621  0.500  1.0
[/CIF]
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