The material structure described by BaMg2FeH8 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form BaH12 cuboctahedra that share edges with six equivalent Ba(1)H12 cuboctahedra and faces with two equivalent Fe(1)H6 octahedra. Mg(1) is bonded in a 10-coordinate geometry to one H(2) and nine equivalent H(1) atoms. Fe(1) is bonded to six equivalent H(1) atoms to form FeH6 octahedra that share faces with two equivalent Ba(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Mg(1), and one Fe(1) atom. In the second H site, H(2) is bonded to three equivalent Ba(1) and one Mg(1) atom to form a mixture of distorted edge and corner-sharing HBa3Mg tetrahedra. is represented by the CIF card [CIF]
data_BaMg2FeH8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.557
_cell_length_b   4.557
_cell_length_c   6.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   125.322
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.667  0.333  0.888  1.0
  Mg  Mg2  1  0.333  0.667  0.112  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.319  0.159  0.136  1.0
  H  H5  1  0.841  0.681  0.136  1.0
  H  H6  1  0.841  0.159  0.136  1.0
  H  H7  1  0.681  0.841  0.864  1.0
  H  H8  1  0.159  0.319  0.864  1.0
  H  H9  1  0.159  0.841  0.864  1.0
  H  H10  1  0.667  0.333  0.609  1.0
  H  H11  1  0.333  0.667  0.391  1.0
[/CIF]
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The material structure described by BaMg2FeH8 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form BaH12 cuboctahedra that share edges with six equivalent Ba(1)H12 cuboctahedra and faces with two equivalent Fe(1)H6 octahedra. Mg(1) is bonded in a 10-coordinate geometry to one H(2) and nine equivalent H(1) atoms. Fe(1) is bonded to six equivalent H(1) atoms to form FeH6 octahedra that share faces with two equivalent Ba(1)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Mg(1), and one Fe(1) atom. In the second H site, H(2) is bonded to three equivalent Ba(1) and one Mg(1) atom to form a mixture of distorted edge and corner-sharing HBa3Mg tetrahedra. is represented by the CIF card [CIF]
data_BaMg2FeH8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.557
_cell_length_b   4.557
_cell_length_c   6.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   125.322
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.667  0.333  0.888  1.0
  Mg  Mg2  1  0.333  0.667  0.112  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.319  0.159  0.136  1.0
  H  H5  1  0.841  0.681  0.136  1.0
  H  H6  1  0.841  0.159  0.136  1.0
  H  H7  1  0.681  0.841  0.864  1.0
  H  H8  1  0.159  0.319  0.864  1.0
  H  H9  1  0.159  0.841  0.864  1.0
  H  H10  1  0.667  0.333  0.609  1.0
  H  H11  1  0.333  0.667  0.391  1.0
[/CIF]
.