The structure described by Sr2CuH6 crystallizes in the orthorhombic Cmce space group. Sr(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form distorted SrH12 cuboctahedra that share corners with eight equivalent Sr(1)H12 cuboctahedra, edges with four equivalent Sr(1)H12 cuboctahedra, faces with five equivalent Sr(1)H12 cuboctahedra, and faces with four equivalent Cu(1)H6 octahedra. Cu(1) is bonded to two equivalent H(2) and four equivalent H(3) atoms to form CuH6 octahedra that share corners with four equivalent Cu(1)H6 octahedra and faces with eight equivalent Sr(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Sr(1) atoms to form HSr4 tetrahedra that share corners with twelve equivalent H(3)Sr4Cu2 octahedra, corners with four equivalent H(1)Sr4 tetrahedra, edges with two equivalent H(3)Sr4Cu2 octahedra, and edges with four equivalent H(1)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-67°. In the second H site, H(2) is bonded in a single-bond geometry to four equivalent Sr(1) and one Cu(1) atom. In the third H site, H(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form distorted HSr4Cu2 octahedra that share corners with two equivalent H(3)Sr4Cu2 octahedra, corners with twelve equivalent H(1)Sr4 tetrahedra, edges with two equivalent H(3)Sr4Cu2 octahedra, edges with two equivalent H(1)Sr4 tetrahedra, and faces with four equivalent H(3)Sr4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.316
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.215
_symmetry_Int_Tables_number   1
_cell_volume   202.337
_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
  Sr  Sr0  1  0.145  0.855  0.500  1.0
  Sr  Sr1  1  0.645  0.355  0.000  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Sr  Sr3  1  0.355  0.645  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.000  0.500  0.750  1.0
  H  H7  1  0.500  1.000  0.250  1.0
  H  H8  1  1.000  0.500  0.250  1.0
  H  H9  1  0.500  0.000  0.750  1.0
  H  H10  1  0.384  0.616  0.500  1.0
  H  H11  1  0.884  0.116  0.000  1.0
  H  H12  1  0.616  0.384  0.500  1.0
  H  H13  1  0.116  0.884  0.000  1.0
  H  H14  1  0.262  0.262  0.738  1.0
  H  H15  1  0.738  0.738  0.262  1.0
  H  H16  1  0.238  0.238  0.238  1.0
  H  H17  1  0.762  0.762  0.762  1.0
[/CIF]
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The structure described by Sr2CuH6 crystallizes in the orthorhombic Cmce space group. Sr(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form distorted SrH12 cuboctahedra that share corners with eight equivalent Sr(1)H12 cuboctahedra, edges with four equivalent Sr(1)H12 cuboctahedra, faces with five equivalent Sr(1)H12 cuboctahedra, and faces with four equivalent Cu(1)H6 octahedra. Cu(1) is bonded to two equivalent H(2) and four equivalent H(3) atoms to form CuH6 octahedra that share corners with four equivalent Cu(1)H6 octahedra and faces with eight equivalent Sr(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Sr(1) atoms to form HSr4 tetrahedra that share corners with twelve equivalent H(3)Sr4Cu2 octahedra, corners with four equivalent H(1)Sr4 tetrahedra, edges with two equivalent H(3)Sr4Cu2 octahedra, and edges with four equivalent H(1)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-67°. In the second H site, H(2) is bonded in a single-bond geometry to four equivalent Sr(1) and one Cu(1) atom. In the third H site, H(3) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form distorted HSr4Cu2 octahedra that share corners with two equivalent H(3)Sr4Cu2 octahedra, corners with twelve equivalent H(1)Sr4 tetrahedra, edges with two equivalent H(3)Sr4Cu2 octahedra, edges with two equivalent H(1)Sr4 tetrahedra, and faces with four equivalent H(3)Sr4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.316
_cell_length_c   5.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.215
_symmetry_Int_Tables_number   1
_cell_volume   202.337
_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
  Sr  Sr0  1  0.145  0.855  0.500  1.0
  Sr  Sr1  1  0.645  0.355  0.000  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Sr  Sr3  1  0.355  0.645  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.000  0.500  0.750  1.0
  H  H7  1  0.500  1.000  0.250  1.0
  H  H8  1  1.000  0.500  0.250  1.0
  H  H9  1  0.500  0.000  0.750  1.0
  H  H10  1  0.384  0.616  0.500  1.0
  H  H11  1  0.884  0.116  0.000  1.0
  H  H12  1  0.616  0.384  0.500  1.0
  H  H13  1  0.116  0.884  0.000  1.0
  H  H14  1  0.262  0.262  0.738  1.0
  H  H15  1  0.738  0.738  0.262  1.0
  H  H16  1  0.238  0.238  0.238  1.0
  H  H17  1  0.762  0.762  0.762  1.0
[/CIF]
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