The compound described by ZrCoH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 9-coordinate geometry to three equivalent H(1) and six equivalent H(2) atoms. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Zr(1) and two equivalent Co(1) atoms to form HZr3Co2 trigonal bipyramids that share corners with fourteen equivalent H(2)Zr3Co tetrahedra, corners with four equivalent H(1)Zr3Co2 trigonal bipyramids, edges with four equivalent H(2)Zr3Co tetrahedra, and edges with two equivalent H(1)Zr3Co2 trigonal bipyramids. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Co(1) atom to form distorted HZr3Co tetrahedra that share corners with eight equivalent H(2)Zr3Co tetrahedra, corners with seven equivalent H(1)Zr3Co2 trigonal bipyramids, edges with four equivalent H(2)Zr3Co tetrahedra, and edges with two equivalent H(1)Zr3Co2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCoH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.513
_cell_length_c   4.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.180
_symmetry_Int_Tables_number   1
_cell_volume   79.573
_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
  Zr  Zr0  1  0.632  0.368  0.250  1.0
  Zr  Zr1  1  0.368  0.632  0.750  1.0
  Co  Co2  1  0.076  0.924  0.750  1.0
  Co  Co3  1  0.924  0.076  0.250  1.0
  H  H4  1  0.574  0.426  0.750  1.0
  H  H5  1  0.189  0.811  0.497  1.0
  H  H6  1  0.189  0.811  0.003  1.0
  H  H7  1  0.811  0.189  0.997  1.0
  H  H8  1  0.811  0.189  0.503  1.0
  H  H9  1  0.426  0.574  0.250  1.0
[/CIF]
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The compound described by ZrCoH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded in a 9-coordinate geometry to three equivalent H(1) and six equivalent H(2) atoms. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent H(1) and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Zr(1) and two equivalent Co(1) atoms to form HZr3Co2 trigonal bipyramids that share corners with fourteen equivalent H(2)Zr3Co tetrahedra, corners with four equivalent H(1)Zr3Co2 trigonal bipyramids, edges with four equivalent H(2)Zr3Co tetrahedra, and edges with two equivalent H(1)Zr3Co2 trigonal bipyramids. In the second H site, H(2) is bonded to three equivalent Zr(1) and one Co(1) atom to form distorted HZr3Co tetrahedra that share corners with eight equivalent H(2)Zr3Co tetrahedra, corners with seven equivalent H(1)Zr3Co2 trigonal bipyramids, edges with four equivalent H(2)Zr3Co tetrahedra, and edges with two equivalent H(1)Zr3Co2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCoH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.513
_cell_length_c   4.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.180
_symmetry_Int_Tables_number   1
_cell_volume   79.573
_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
  Zr  Zr0  1  0.632  0.368  0.250  1.0
  Zr  Zr1  1  0.368  0.632  0.750  1.0
  Co  Co2  1  0.076  0.924  0.750  1.0
  Co  Co3  1  0.924  0.076  0.250  1.0
  H  H4  1  0.574  0.426  0.750  1.0
  H  H5  1  0.189  0.811  0.497  1.0
  H  H6  1  0.189  0.811  0.003  1.0
  H  H7  1  0.811  0.189  0.997  1.0
  H  H8  1  0.811  0.189  0.503  1.0
  H  H9  1  0.426  0.574  0.250  1.0
[/CIF]
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