The compound described by CaGaH5 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded to one H(1), one H(3), one H(4), one H(5), and three equivalent H(2) atoms to form distorted CaH7 pentagonal bipyramids that share corners with two equivalent Ca(1)H7 pentagonal bipyramids, corners with four equivalent Ga(1)H4 tetrahedra, and edges with two equivalent Ca(1)H7 pentagonal bipyramids. Ga(1) is bonded to one H(1), one H(3), one H(4), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Ca(1)H7 pentagonal bipyramids. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. In the fifth H site, H(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CaGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.314
_cell_length_b   6.539
_cell_length_c   6.656
_cell_angle_alpha   77.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.944
_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
  Ca  Ca0  1  0.003  0.830  0.676  1.0
  Ca  Ca1  1  0.503  0.170  0.324  1.0
  Ga  Ga2  1  0.242  0.711  0.204  1.0
  Ga  Ga3  1  0.742  0.289  0.796  1.0
  H  H4  1  0.070  0.655  0.011  1.0
  H  H5  1  0.570  0.345  0.989  1.0
  H  H6  1  0.501  0.869  0.579  1.0
  H  H7  1  0.001  0.131  0.421  1.0
  H  H8  1  0.454  0.520  0.307  1.0
  H  H9  1  0.954  0.480  0.693  1.0
  H  H10  1  0.450  0.914  0.125  1.0
  H  H11  1  0.950  0.086  0.875  1.0
  H  H12  1  0.982  0.754  0.355  1.0
  H  H13  1  0.482  0.246  0.645  1.0
[/CIF]
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The compound described by CaGaH5 crystallizes in the monoclinic P2_1 space group. Ca(1) is bonded to one H(1), one H(3), one H(4), one H(5), and three equivalent H(2) atoms to form distorted CaH7 pentagonal bipyramids that share corners with two equivalent Ca(1)H7 pentagonal bipyramids, corners with four equivalent Ga(1)H4 tetrahedra, and edges with two equivalent Ca(1)H7 pentagonal bipyramids. Ga(1) is bonded to one H(1), one H(3), one H(4), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Ca(1)H7 pentagonal bipyramids. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. In the fifth H site, H(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CaGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.314
_cell_length_b   6.539
_cell_length_c   6.656
_cell_angle_alpha   77.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.944
_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
  Ca  Ca0  1  0.003  0.830  0.676  1.0
  Ca  Ca1  1  0.503  0.170  0.324  1.0
  Ga  Ga2  1  0.242  0.711  0.204  1.0
  Ga  Ga3  1  0.742  0.289  0.796  1.0
  H  H4  1  0.070  0.655  0.011  1.0
  H  H5  1  0.570  0.345  0.989  1.0
  H  H6  1  0.501  0.869  0.579  1.0
  H  H7  1  0.001  0.131  0.421  1.0
  H  H8  1  0.454  0.520  0.307  1.0
  H  H9  1  0.954  0.480  0.693  1.0
  H  H10  1  0.450  0.914  0.125  1.0
  H  H11  1  0.950  0.086  0.875  1.0
  H  H12  1  0.982  0.754  0.355  1.0
  H  H13  1  0.482  0.246  0.645  1.0
[/CIF]
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