The material structure described by Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to three equivalent As(1) and two equivalent H(1) atoms. In the second Sr site, Sr(2) is bonded to six equivalent As(1) atoms to form a mixture of distorted face, corner, and edge-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1) and four equivalent Sr(2) atoms. H(1) is bonded to six equivalent Sr(1) atoms to form face-sharing HSr6 octahedra. is represented by the CIF file [CIF]
data_Sr5As3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.970
_cell_length_b   8.970
_cell_length_c   7.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   496.422
_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  0.751  0.751  0.250  1.0
  Sr  Sr1  1  0.751  0.000  0.750  1.0
  Sr  Sr2  1  0.000  0.249  0.250  1.0
  Sr  Sr3  1  0.000  0.751  0.750  1.0
  Sr  Sr4  1  0.249  0.249  0.750  1.0
  Sr  Sr5  1  0.249  0.000  0.250  1.0
  Sr  Sr6  1  0.333  0.667  0.500  1.0
  Sr  Sr7  1  0.667  0.333  0.000  1.0
  Sr  Sr8  1  0.667  0.333  0.500  1.0
  Sr  Sr9  1  0.333  0.667  0.000  1.0
  As  As10  1  0.391  0.000  0.750  1.0
  As  As11  1  0.391  0.391  0.250  1.0
  As  As12  1  0.000  0.609  0.250  1.0
  As  As13  1  0.000  0.391  0.750  1.0
  As  As14  1  0.609  0.609  0.750  1.0
  As  As15  1  0.609  0.000  0.250  1.0
  H  H16  1  0.000  0.000  0.500  1.0
  H  H17  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to three equivalent As(1) and two equivalent H(1) atoms. In the second Sr site, Sr(2) is bonded to six equivalent As(1) atoms to form a mixture of distorted face, corner, and edge-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded in a 7-coordinate geometry to three equivalent Sr(1) and four equivalent Sr(2) atoms. H(1) is bonded to six equivalent Sr(1) atoms to form face-sharing HSr6 octahedra. is represented by the CIF file [CIF]
data_Sr5As3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.970
_cell_length_b   8.970
_cell_length_c   7.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   496.422
_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  0.751  0.751  0.250  1.0
  Sr  Sr1  1  0.751  0.000  0.750  1.0
  Sr  Sr2  1  0.000  0.249  0.250  1.0
  Sr  Sr3  1  0.000  0.751  0.750  1.0
  Sr  Sr4  1  0.249  0.249  0.750  1.0
  Sr  Sr5  1  0.249  0.000  0.250  1.0
  Sr  Sr6  1  0.333  0.667  0.500  1.0
  Sr  Sr7  1  0.667  0.333  0.000  1.0
  Sr  Sr8  1  0.667  0.333  0.500  1.0
  Sr  Sr9  1  0.333  0.667  0.000  1.0
  As  As10  1  0.391  0.000  0.750  1.0
  As  As11  1  0.391  0.391  0.250  1.0
  As  As12  1  0.000  0.609  0.250  1.0
  As  As13  1  0.000  0.391  0.750  1.0
  As  As14  1  0.609  0.609  0.750  1.0
  As  As15  1  0.609  0.000  0.250  1.0
  H  H16  1  0.000  0.000  0.500  1.0
  H  H17  1  0.000  0.000  0.000  1.0
[/CIF]
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