The material described by Ni3In2Se2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent In(1), two equivalent In(2), and two equivalent Se(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Ni(1) and six equivalent Se(1) atoms to form InNi6Se6 cuboctahedra that share corners with six equivalent In(1)Ni6Se6 cuboctahedra, edges with six equivalent In(1)Ni6Se6 cuboctahedra, and faces with six equivalent In(2)Ni6Se2 hexagonal bipyramids. In the second In site, In(2) is bonded to six equivalent Ni(1) and two equivalent Se(1) atoms to form InNi6Se2 hexagonal bipyramids that share corners with six equivalent In(2)Ni6Se2 hexagonal bipyramids and faces with six equivalent In(1)Ni6Se6 cuboctahedra. Se(1) is bonded in a 7-coordinate geometry to three equivalent Ni(1), one In(2), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2Ni3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.661
_cell_length_c   5.661
_cell_angle_alpha   57.205
_cell_angle_beta   57.205
_cell_angle_gamma   57.205
_symmetry_Int_Tables_number   1
_cell_volume   120.023
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Se  Se5  1  0.717  0.717  0.717  1.0
  Se  Se6  1  0.283  0.283  0.283  1.0
[/CIF]
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The material described by Ni3In2Se2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent In(1), two equivalent In(2), and two equivalent Se(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Ni(1) and six equivalent Se(1) atoms to form InNi6Se6 cuboctahedra that share corners with six equivalent In(1)Ni6Se6 cuboctahedra, edges with six equivalent In(1)Ni6Se6 cuboctahedra, and faces with six equivalent In(2)Ni6Se2 hexagonal bipyramids. In the second In site, In(2) is bonded to six equivalent Ni(1) and two equivalent Se(1) atoms to form InNi6Se2 hexagonal bipyramids that share corners with six equivalent In(2)Ni6Se2 hexagonal bipyramids and faces with six equivalent In(1)Ni6Se6 cuboctahedra. Se(1) is bonded in a 7-coordinate geometry to three equivalent Ni(1), one In(2), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2Ni3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.661
_cell_length_c   5.661
_cell_angle_alpha   57.205
_cell_angle_beta   57.205
_cell_angle_gamma   57.205
_symmetry_Int_Tables_number   1
_cell_volume   120.023
_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
  In  In0  1  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Se  Se5  1  0.717  0.717  0.717  1.0
  Se  Se6  1  0.283  0.283  0.283  1.0
[/CIF]
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