The material described by YCo3H2 crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to nine equivalent H(1) atoms. In the second Y site, Y(2) is bonded in a 18-coordinate geometry to six equivalent Co(2) and twelve equivalent Co(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to two equivalent Y(2), two equivalent Co(2), and one H(1) atom. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Co(1) atoms. In the third Co site, Co(3) is bonded in an octahedral geometry to six equivalent H(1) atoms. H(1) is bonded to three equivalent Y(1), one Co(1), and one Co(3) atom to form a mixture of distorted corner, edge, and face-sharing HY3Co2 trigonal bipyramids. is represented by the CIF file [CIF]
data_YCo3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.565
_cell_length_b   9.565
_cell_length_c   9.565
_cell_angle_alpha   29.937
_cell_angle_beta   29.937
_cell_angle_gamma   29.937
_symmetry_Int_Tables_number   1
_cell_volume   193.014
_cell_formula_units_Z   3
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
  Y  Y0  1  0.128  0.128  0.128  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Y  Y2  1  0.872  0.872  0.872  1.0
  Co  Co3  1  0.571  0.073  0.571  1.0
  Co  Co4  1  0.429  0.429  0.927  1.0
  Co  Co5  1  0.927  0.429  0.429  1.0
  Co  Co6  1  0.571  0.571  0.073  1.0
  Co  Co7  1  0.668  0.668  0.668  1.0
  Co  Co8  1  0.429  0.927  0.429  1.0
  Co  Co9  1  0.073  0.571  0.571  1.0
  Co  Co10  1  0.500  0.500  0.500  1.0
  Co  Co11  1  0.332  0.332  0.332  1.0
  H  H12  1  0.631  0.141  0.631  1.0
  H  H13  1  0.631  0.631  0.141  1.0
  H  H14  1  0.141  0.631  0.631  1.0
  H  H15  1  0.369  0.859  0.369  1.0
  H  H16  1  0.859  0.369  0.369  1.0
  H  H17  1  0.369  0.369  0.859  1.0
[/CIF]
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The material described by YCo3H2 crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to nine equivalent H(1) atoms. In the second Y site, Y(2) is bonded in a 18-coordinate geometry to six equivalent Co(2) and twelve equivalent Co(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to two equivalent Y(2), two equivalent Co(2), and one H(1) atom. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Y(2) and six equivalent Co(1) atoms. In the third Co site, Co(3) is bonded in an octahedral geometry to six equivalent H(1) atoms. H(1) is bonded to three equivalent Y(1), one Co(1), and one Co(3) atom to form a mixture of distorted corner, edge, and face-sharing HY3Co2 trigonal bipyramids. is represented by the CIF file [CIF]
data_YCo3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.565
_cell_length_b   9.565
_cell_length_c   9.565
_cell_angle_alpha   29.937
_cell_angle_beta   29.937
_cell_angle_gamma   29.937
_symmetry_Int_Tables_number   1
_cell_volume   193.014
_cell_formula_units_Z   3
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
  Y  Y0  1  0.128  0.128  0.128  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Y  Y2  1  0.872  0.872  0.872  1.0
  Co  Co3  1  0.571  0.073  0.571  1.0
  Co  Co4  1  0.429  0.429  0.927  1.0
  Co  Co5  1  0.927  0.429  0.429  1.0
  Co  Co6  1  0.571  0.571  0.073  1.0
  Co  Co7  1  0.668  0.668  0.668  1.0
  Co  Co8  1  0.429  0.927  0.429  1.0
  Co  Co9  1  0.073  0.571  0.571  1.0
  Co  Co10  1  0.500  0.500  0.500  1.0
  Co  Co11  1  0.332  0.332  0.332  1.0
  H  H12  1  0.631  0.141  0.631  1.0
  H  H13  1  0.631  0.631  0.141  1.0
  H  H14  1  0.141  0.631  0.631  1.0
  H  H15  1  0.369  0.859  0.369  1.0
  H  H16  1  0.859  0.369  0.369  1.0
  H  H17  1  0.369  0.369  0.859  1.0
[/CIF]
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