The material described by BaMg2OsH8 crystallizes in the tetragonal P4_2/mmc space group. Ba(1) is bonded to four equivalent H(2) and four equivalent H(3) atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent Os(1)H6 octahedra and edges with four equivalent Ba(1)H8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. Mg(1) is bonded in a 6-coordinate geometry to two equivalent H(2) and four equivalent H(1) atoms. Os(1) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form OsH6 octahedra that share corners with four equivalent Ba(1)H8 hexagonal bipyramids. There are three inequivalent H sites. In the first H site, H(1) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Os(1) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Mg(1) atoms. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Os(1) atom. is represented by the CIF card [CIF]
data_BaMg2H8Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   4.970
_cell_length_c   10.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.551
_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
  Ba  Ba0  1  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.639  1.0
  Mg  Mg3  1  0.000  0.500  0.139  1.0
  Mg  Mg4  1  0.500  0.000  0.361  1.0
  Mg  Mg5  1  0.000  0.500  0.861  1.0
  H  H6  1  0.243  0.243  0.750  1.0
  H  H7  1  0.757  0.757  0.750  1.0
  H  H8  1  0.757  0.243  0.250  1.0
  H  H9  1  0.243  0.757  0.250  1.0
  H  H10  1  0.757  0.757  0.250  1.0
  H  H11  1  0.243  0.243  0.250  1.0
  H  H12  1  0.243  0.757  0.750  1.0
  H  H13  1  0.757  0.243  0.750  1.0
  H  H14  1  0.500  0.250  0.500  1.0
  H  H15  1  0.500  0.750  0.500  1.0
  H  H16  1  0.750  0.500  0.000  1.0
  H  H17  1  0.250  0.500  0.000  1.0
  H  H18  1  0.000  0.000  0.594  1.0
  H  H19  1  0.000  0.000  0.094  1.0
  H  H20  1  0.000  0.000  0.406  1.0
  H  H21  1  0.000  0.000  0.906  1.0
  Os  Os22  1  0.000  0.000  0.750  1.0
  Os  Os23  1  0.000  0.000  0.250  1.0
[/CIF]
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The material described by BaMg2OsH8 crystallizes in the tetragonal P4_2/mmc space group. Ba(1) is bonded to four equivalent H(2) and four equivalent H(3) atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent Os(1)H6 octahedra and edges with four equivalent Ba(1)H8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. Mg(1) is bonded in a 6-coordinate geometry to two equivalent H(2) and four equivalent H(1) atoms. Os(1) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form OsH6 octahedra that share corners with four equivalent Ba(1)H8 hexagonal bipyramids. There are three inequivalent H sites. In the first H site, H(1) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Os(1) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Mg(1) atoms. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Os(1) atom. is represented by the CIF card [CIF]
data_BaMg2H8Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   4.970
_cell_length_c   10.834
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.551
_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
  Ba  Ba0  1  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.639  1.0
  Mg  Mg3  1  0.000  0.500  0.139  1.0
  Mg  Mg4  1  0.500  0.000  0.361  1.0
  Mg  Mg5  1  0.000  0.500  0.861  1.0
  H  H6  1  0.243  0.243  0.750  1.0
  H  H7  1  0.757  0.757  0.750  1.0
  H  H8  1  0.757  0.243  0.250  1.0
  H  H9  1  0.243  0.757  0.250  1.0
  H  H10  1  0.757  0.757  0.250  1.0
  H  H11  1  0.243  0.243  0.250  1.0
  H  H12  1  0.243  0.757  0.750  1.0
  H  H13  1  0.757  0.243  0.750  1.0
  H  H14  1  0.500  0.250  0.500  1.0
  H  H15  1  0.500  0.750  0.500  1.0
  H  H16  1  0.750  0.500  0.000  1.0
  H  H17  1  0.250  0.500  0.000  1.0
  H  H18  1  0.000  0.000  0.594  1.0
  H  H19  1  0.000  0.000  0.094  1.0
  H  H20  1  0.000  0.000  0.406  1.0
  H  H21  1  0.000  0.000  0.906  1.0
  Os  Os22  1  0.000  0.000  0.750  1.0
  Os  Os23  1  0.000  0.000  0.250  1.0
[/CIF]
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