The material described by CaNi2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Ni(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Ni(1) atoms to form corner-sharing SCa2Ni2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ni(1), and one S(3) atom. is represented by the CIF file [CIF]
data_CaNi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   6.838
_cell_length_c   13.115
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   352.172
_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
  Ca  Ca0  1  0.500  0.621  0.000  1.0
  Ca  Ca1  1  0.000  0.379  0.500  1.0
  Ni  Ni2  1  0.000  0.055  0.851  1.0
  Ni  Ni3  1  0.500  0.945  0.649  1.0
  Ni  Ni4  1  0.500  0.945  0.351  1.0
  Ni  Ni5  1  0.000  0.055  0.149  1.0
  S  S6  1  0.500  0.093  0.500  1.0
  S  S7  1  0.000  0.907  0.000  1.0
  S  S8  1  0.500  0.904  0.815  1.0
  S  S9  1  0.000  0.096  0.685  1.0
  S  S10  1  0.500  0.904  0.185  1.0
  S  S11  1  0.000  0.096  0.315  1.0
  S  S12  1  0.000  0.359  0.080  1.0
  S  S13  1  0.500  0.641  0.420  1.0
  S  S14  1  0.500  0.641  0.580  1.0
  S  S15  1  0.000  0.359  0.920  1.0
[/CIF]
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The material described by CaNi2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Ni(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Ni(1) atoms to form corner-sharing SCa2Ni2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ni(1), and one S(3) atom. is represented by the CIF file [CIF]
data_CaNi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   6.838
_cell_length_c   13.115
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   352.172
_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
  Ca  Ca0  1  0.500  0.621  0.000  1.0
  Ca  Ca1  1  0.000  0.379  0.500  1.0
  Ni  Ni2  1  0.000  0.055  0.851  1.0
  Ni  Ni3  1  0.500  0.945  0.649  1.0
  Ni  Ni4  1  0.500  0.945  0.351  1.0
  Ni  Ni5  1  0.000  0.055  0.149  1.0
  S  S6  1  0.500  0.093  0.500  1.0
  S  S7  1  0.000  0.907  0.000  1.0
  S  S8  1  0.500  0.904  0.815  1.0
  S  S9  1  0.000  0.096  0.685  1.0
  S  S10  1  0.500  0.904  0.185  1.0
  S  S11  1  0.000  0.096  0.315  1.0
  S  S12  1  0.000  0.359  0.080  1.0
  S  S13  1  0.500  0.641  0.420  1.0
  S  S14  1  0.500  0.641  0.580  1.0
  S  S15  1  0.000  0.359  0.920  1.0
[/CIF]
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