The compound described by Ca2Ni10H crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to two equivalent Ni(1), eight equivalent Ni(3), and two equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to four equivalent Ni(2), six equivalent Ni(4), and eight equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ni(3), and one H(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to two equivalent Ca(2), two equivalent Ni(4), four equivalent Ni(3), and one H(1) atom. In the third Ni site, Ni(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with two equivalent H(1)Ca2Ni4 octahedra, edges with six equivalent Ni(3)Ca4Ni8 cuboctahedra, faces with six equivalent Ni(3)Ca4Ni8 cuboctahedra, and faces with two equivalent H(1)Ca2Ni4 octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to three equivalent Ca(2), two equivalent Ni(2), and four equivalent Ni(3) atoms. H(1) is bonded to two equivalent Ca(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form HCa2Ni4 octahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with two equivalent H(1)Ca2Ni4 octahedra, and faces with eight equivalent Ni(3)Ca4Ni8 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca2Ni10H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   5.033
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.239
_symmetry_Int_Tables_number   1
_cell_volume   168.935
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.314  0.628  0.000  1.0
  Ni  Ni3  1  0.686  0.372  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.757  1.0
  Ni  Ni5  1  0.500  0.500  0.744  1.0
  Ni  Ni6  1  0.000  0.500  0.744  1.0
  Ni  Ni7  1  0.343  0.685  0.500  1.0
  Ni  Ni8  1  0.657  0.315  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.243  1.0
  Ni  Ni10  1  0.500  0.500  0.256  1.0
  Ni  Ni11  1  0.000  0.500  0.256  1.0
  H  H12  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by Ca2Ni10H crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to two equivalent Ni(1), eight equivalent Ni(3), and two equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to four equivalent Ni(2), six equivalent Ni(4), and eight equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ni(3), and one H(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to two equivalent Ca(2), two equivalent Ni(4), four equivalent Ni(3), and one H(1) atom. In the third Ni site, Ni(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with two equivalent H(1)Ca2Ni4 octahedra, edges with six equivalent Ni(3)Ca4Ni8 cuboctahedra, faces with six equivalent Ni(3)Ca4Ni8 cuboctahedra, and faces with two equivalent H(1)Ca2Ni4 octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to three equivalent Ca(2), two equivalent Ni(2), and four equivalent Ni(3) atoms. H(1) is bonded to two equivalent Ca(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form HCa2Ni4 octahedra that share corners with eight equivalent Ni(3)Ca4Ni8 cuboctahedra, corners with two equivalent H(1)Ca2Ni4 octahedra, and faces with eight equivalent Ni(3)Ca4Ni8 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca2Ni10H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   5.033
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.239
_symmetry_Int_Tables_number   1
_cell_volume   168.935
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.314  0.628  0.000  1.0
  Ni  Ni3  1  0.686  0.372  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.757  1.0
  Ni  Ni5  1  0.500  0.500  0.744  1.0
  Ni  Ni6  1  0.000  0.500  0.744  1.0
  Ni  Ni7  1  0.343  0.685  0.500  1.0
  Ni  Ni8  1  0.657  0.315  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.243  1.0
  Ni  Ni10  1  0.500  0.500  0.256  1.0
  Ni  Ni11  1  0.000  0.500  0.256  1.0
  H  H12  1  0.500  0.000  0.000  1.0
[/CIF]
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