The material structure described by Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent C(1), and three equivalent C(3) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one C(2), two equivalent C(1), and two equivalent C(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one C(1), and one C(2) atom. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent C(2) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ni(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Ca(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form CCa2Ni4 octahedra that share corners with two equivalent C(2)Ca2Ni4 octahedra and corners with four equivalent C(3)Ca5C octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third C site, C(3) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one C(1) atom to form distorted CCa5C octahedra that share corners with two equivalent C(2)Ca2Ni4 octahedra and edges with four equivalent C(3)Ca5C octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the CIF card [CIF]
data_Ca4Ni3C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   5.847
_cell_length_c   9.363
_cell_angle_alpha   75.761
_cell_angle_beta   78.452
_cell_angle_gamma   71.302
_symmetry_Int_Tables_number   1
_cell_volume   186.796
_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
  Ca  Ca0  1  0.100  0.198  0.602  1.0
  Ca  Ca1  1  0.744  0.675  0.837  1.0
  Ca  Ca2  1  0.256  0.325  0.163  1.0
  Ca  Ca3  1  0.900  0.802  0.398  1.0
  Ni  Ni4  1  0.541  0.754  0.163  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.459  0.246  0.837  1.0
  C  C7  1  0.398  0.513  0.690  1.0
  C  C8  1  0.500  0.000  0.000  1.0
  C  C9  1  0.673  0.266  0.389  1.0
  C  C10  1  0.327  0.734  0.611  1.0
  C  C11  1  0.602  0.487  0.310  1.0
[/CIF]
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The material structure described by Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent C(1), and three equivalent C(3) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one C(2), two equivalent C(1), and two equivalent C(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one C(1), and one C(2) atom. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent C(2) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ni(1), and one C(3) atom. In the second C site, C(2) is bonded to two equivalent Ca(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form CCa2Ni4 octahedra that share corners with two equivalent C(2)Ca2Ni4 octahedra and corners with four equivalent C(3)Ca5C octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third C site, C(3) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one C(1) atom to form distorted CCa5C octahedra that share corners with two equivalent C(2)Ca2Ni4 octahedra and edges with four equivalent C(3)Ca5C octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the CIF card [CIF]
data_Ca4Ni3C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   5.847
_cell_length_c   9.363
_cell_angle_alpha   75.761
_cell_angle_beta   78.452
_cell_angle_gamma   71.302
_symmetry_Int_Tables_number   1
_cell_volume   186.796
_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
  Ca  Ca0  1  0.100  0.198  0.602  1.0
  Ca  Ca1  1  0.744  0.675  0.837  1.0
  Ca  Ca2  1  0.256  0.325  0.163  1.0
  Ca  Ca3  1  0.900  0.802  0.398  1.0
  Ni  Ni4  1  0.541  0.754  0.163  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.459  0.246  0.837  1.0
  C  C7  1  0.398  0.513  0.690  1.0
  C  C8  1  0.500  0.000  0.000  1.0
  C  C9  1  0.673  0.266  0.389  1.0
  C  C10  1  0.327  0.734  0.611  1.0
  C  C11  1  0.602  0.487  0.310  1.0
[/CIF]
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