The compound described by CeCo5H3 crystallizes in the orthorhombic Cccm space group. Ce(1) is bonded to two equivalent Co(2), two equivalent H(2), and four equivalent H(1) atoms to form distorted CeCo2H6 hexagonal bipyramids that share corners with two equivalent Ce(1)Co2H6 hexagonal bipyramids, corners with two equivalent H(2)Ce2Co4 octahedra, and edges with two equivalent Ce(1)Co2H6 hexagonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted T-shaped geometry to two equivalent Co(3), one H(2), and two equivalent H(1) atoms. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one Ce(1), two equivalent Co(3), and one H(2) atom. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to four equivalent Co(1) and four equivalent Co(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ce(1) and two equivalent Co(1) atoms to form HCe2Co2 tetrahedra that share corners with two equivalent H(2)Ce2Co4 octahedra, corners with six equivalent H(1)Ce2Co2 tetrahedra, edges with two equivalent H(2)Ce2Co4 octahedra, and  an edgeedge with one H(1)Ce2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second H site, H(2) is bonded to two equivalent Ce(1), two equivalent Co(1), and two equivalent Co(2) atoms to form HCe2Co4 octahedra that share corners with two equivalent Ce(1)Co2H6 hexagonal bipyramids, corners with two equivalent H(2)Ce2Co4 octahedra, corners with four equivalent H(1)Ce2Co2 tetrahedra, and edges with four equivalent H(1)Ce2Co2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeCo5H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.049
_cell_length_c   8.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.700
_symmetry_Int_Tables_number   1
_cell_volume   177.953
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.500  0.000  0.767  1.0
  Co  Co3  1  0.500  0.000  0.233  1.0
  Co  Co4  1  0.000  0.500  0.733  1.0
  Co  Co5  1  0.000  0.500  0.267  1.0
  Co  Co6  1  0.296  0.592  0.000  1.0
  Co  Co7  1  0.704  0.408  0.000  1.0
  Co  Co8  1  0.408  0.704  0.500  1.0
  Co  Co9  1  0.592  0.296  0.500  1.0
  Co  Co10  1  0.500  0.500  0.750  1.0
  Co  Co11  1  0.500  0.500  0.250  1.0
  H  H12  1  0.864  0.136  0.750  1.0
  H  H13  1  0.136  0.864  0.250  1.0
  H  H14  1  0.136  0.864  0.750  1.0
  H  H15  1  0.864  0.136  0.250  1.0
  H  H16  1  0.500  0.000  0.000  1.0
  H  H17  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by CeCo5H3 crystallizes in the orthorhombic Cccm space group. Ce(1) is bonded to two equivalent Co(2), two equivalent H(2), and four equivalent H(1) atoms to form distorted CeCo2H6 hexagonal bipyramids that share corners with two equivalent Ce(1)Co2H6 hexagonal bipyramids, corners with two equivalent H(2)Ce2Co4 octahedra, and edges with two equivalent Ce(1)Co2H6 hexagonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted T-shaped geometry to two equivalent Co(3), one H(2), and two equivalent H(1) atoms. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one Ce(1), two equivalent Co(3), and one H(2) atom. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to four equivalent Co(1) and four equivalent Co(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ce(1) and two equivalent Co(1) atoms to form HCe2Co2 tetrahedra that share corners with two equivalent H(2)Ce2Co4 octahedra, corners with six equivalent H(1)Ce2Co2 tetrahedra, edges with two equivalent H(2)Ce2Co4 octahedra, and  an edgeedge with one H(1)Ce2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second H site, H(2) is bonded to two equivalent Ce(1), two equivalent Co(1), and two equivalent Co(2) atoms to form HCe2Co4 octahedra that share corners with two equivalent Ce(1)Co2H6 hexagonal bipyramids, corners with two equivalent H(2)Ce2Co4 octahedra, corners with four equivalent H(1)Ce2Co2 tetrahedra, and edges with four equivalent H(1)Ce2Co2 tetrahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeCo5H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.049
_cell_length_c   8.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.700
_symmetry_Int_Tables_number   1
_cell_volume   177.953
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.500  0.000  0.767  1.0
  Co  Co3  1  0.500  0.000  0.233  1.0
  Co  Co4  1  0.000  0.500  0.733  1.0
  Co  Co5  1  0.000  0.500  0.267  1.0
  Co  Co6  1  0.296  0.592  0.000  1.0
  Co  Co7  1  0.704  0.408  0.000  1.0
  Co  Co8  1  0.408  0.704  0.500  1.0
  Co  Co9  1  0.592  0.296  0.500  1.0
  Co  Co10  1  0.500  0.500  0.750  1.0
  Co  Co11  1  0.500  0.500  0.250  1.0
  H  H12  1  0.864  0.136  0.750  1.0
  H  H13  1  0.136  0.864  0.250  1.0
  H  H14  1  0.136  0.864  0.750  1.0
  H  H15  1  0.864  0.136  0.250  1.0
  H  H16  1  0.500  0.000  0.000  1.0
  H  H17  1  0.000  0.500  0.500  1.0
[/CIF]
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