The material structure described by Ca4(RhH4)3 crystallizes in the cubic Im-3m space group. Ca(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with six equivalent Rh(1)H6 octahedra. Rh(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form RhH6 octahedra that share corners with four equivalent Rh(1)H6 octahedra and faces with eight equivalent Ca(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) and one Rh(1) atom to form HCa4Rh square pyramids that share corners with eight equivalent H(2)Ca4Rh2 octahedra, corners with thirteen equivalent H(1)Ca4Rh square pyramids, edges with four equivalent H(2)Ca4Rh2 octahedra, edges with four equivalent H(1)Ca4Rh square pyramids, and faces with four equivalent H(2)Ca4Rh2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second H site, H(2) is bonded to four equivalent Ca(1) and two equivalent Rh(1) atoms to form HCa4Rh2 octahedra that share corners with fourteen equivalent H(2)Ca4Rh2 octahedra, corners with eight equivalent H(1)Ca4Rh square pyramids, edges with four equivalent H(1)Ca4Rh square pyramids, faces with four equivalent H(2)Ca4Rh2 octahedra, and faces with four equivalent H(1)Ca4Rh square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.296
_cell_length_b   6.296
_cell_length_c   6.296
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   192.160
_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  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  H  H4  1  0.733  0.733  0.000  1.0
  H  H5  1  0.267  0.000  0.267  1.0
  H  H6  1  0.000  0.267  0.267  1.0
  H  H7  1  0.267  0.267  0.000  1.0
  H  H8  1  0.733  0.000  0.733  1.0
  H  H9  1  0.000  0.733  0.733  1.0
  H  H10  1  0.750  0.250  0.500  1.0
  H  H11  1  0.750  0.500  0.250  1.0
  H  H12  1  0.500  0.250  0.750  1.0
  H  H13  1  0.250  0.500  0.750  1.0
  H  H14  1  0.250  0.750  0.500  1.0
  H  H15  1  0.500  0.750  0.250  1.0
  Rh  Rh16  1  0.000  0.500  0.500  1.0
  Rh  Rh17  1  0.500  0.500  0.000  1.0
  Rh  Rh18  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Ca4(RhH4)3 crystallizes in the cubic Im-3m space group. Ca(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form CaH12 cuboctahedra that share corners with twelve equivalent Ca(1)H12 cuboctahedra, faces with six equivalent Ca(1)H12 cuboctahedra, and faces with six equivalent Rh(1)H6 octahedra. Rh(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form RhH6 octahedra that share corners with four equivalent Rh(1)H6 octahedra and faces with eight equivalent Ca(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) and one Rh(1) atom to form HCa4Rh square pyramids that share corners with eight equivalent H(2)Ca4Rh2 octahedra, corners with thirteen equivalent H(1)Ca4Rh square pyramids, edges with four equivalent H(2)Ca4Rh2 octahedra, edges with four equivalent H(1)Ca4Rh square pyramids, and faces with four equivalent H(2)Ca4Rh2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second H site, H(2) is bonded to four equivalent Ca(1) and two equivalent Rh(1) atoms to form HCa4Rh2 octahedra that share corners with fourteen equivalent H(2)Ca4Rh2 octahedra, corners with eight equivalent H(1)Ca4Rh square pyramids, edges with four equivalent H(1)Ca4Rh square pyramids, faces with four equivalent H(2)Ca4Rh2 octahedra, and faces with four equivalent H(1)Ca4Rh square pyramids. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.296
_cell_length_b   6.296
_cell_length_c   6.296
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   192.160
_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  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  H  H4  1  0.733  0.733  0.000  1.0
  H  H5  1  0.267  0.000  0.267  1.0
  H  H6  1  0.000  0.267  0.267  1.0
  H  H7  1  0.267  0.267  0.000  1.0
  H  H8  1  0.733  0.000  0.733  1.0
  H  H9  1  0.000  0.733  0.733  1.0
  H  H10  1  0.750  0.250  0.500  1.0
  H  H11  1  0.750  0.500  0.250  1.0
  H  H12  1  0.500  0.250  0.750  1.0
  H  H13  1  0.250  0.500  0.750  1.0
  H  H14  1  0.250  0.750  0.500  1.0
  H  H15  1  0.500  0.750  0.250  1.0
  Rh  Rh16  1  0.000  0.500  0.500  1.0
  Rh  Rh17  1  0.500  0.500  0.000  1.0
  Rh  Rh18  1  0.500  0.000  0.500  1.0
[/CIF]
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