The material described by Ba2Mg3H10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one H(4), one H(6), two equivalent H(1), two equivalent H(8), three equivalent H(5), and four equivalent H(2) atoms. In the second Ba site, Ba(2) is bonded to one H(5), one H(6), two equivalent H(1), two equivalent H(2), two equivalent H(4), two equivalent H(7), and two equivalent H(8) atoms to form distorted BaH12 cuboctahedra that share corners with four equivalent Ba(2)H12 cuboctahedra, corners with two equivalent Mg(1)H6 octahedra,  an edgeedge with one Ba(2)H12 cuboctahedra, edges with two equivalent Mg(3)H6 octahedra, faces with two equivalent Mg(1)H6 octahedra, and faces with three equivalent Mg(2)H6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(3), one H(4), two equivalent H(2), and two equivalent H(7) atoms to form distorted MgH6 octahedra that share corners with two equivalent Ba(2)H12 cuboctahedra,  a cornercorner with one Mg(2)H6 octahedra, corners with two equivalent Mg(3)H6 octahedra,  an edgeedge with one Mg(1)H6 octahedra, and faces with two equivalent Ba(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the second Mg site, Mg(2) is bonded to one H(4), one H(5), two equivalent H(1), and two equivalent H(8) atoms to form MgH6 octahedra that share  a cornercorner with one Mg(1)H6 octahedra, corners with two equivalent Mg(2)H6 octahedra, corners with two equivalent Mg(3)H6 octahedra, and faces with three equivalent Ba(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third Mg site, Mg(3) is bonded to two equivalent H(1), two equivalent H(3), and two equivalent H(6) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra, corners with two equivalent Mg(2)H6 octahedra, edges with two equivalent Ba(2)H12 cuboctahedra, and edges with two equivalent Mg(3)H6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are eight inequivalent H sites. In the first H site, H(5) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one Mg(2) atom. In the second H site, H(6) is bonded in a distorted L-shaped geometry to one Ba(1), one Ba(2), and two equivalent Mg(3) atoms. In the third H site, H(7) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Mg(1) atoms. In the fourth H site, H(8) is bonded in a linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mg(2) atoms. In the fifth H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Mg(2), and one Mg(3) atom. In the sixth H site, H(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mg(1) atom. In the seventh H site, H(3) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Mg(3) atoms. In the eighth H site, H(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Mg(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg3H10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.450
_cell_length_b   9.450
_cell_length_c   7.864
_cell_angle_alpha   69.167
_cell_angle_beta   69.167
_cell_angle_gamma   36.075
_symmetry_Int_Tables_number   1
_cell_volume   383.494
_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  0.286  0.286  0.306  1.0
  Ba  Ba1  1  0.714  0.714  0.694  1.0
  Ba  Ba2  1  0.385  0.385  0.724  1.0
  Ba  Ba3  1  0.615  0.615  0.276  1.0
  Mg  Mg4  1  0.073  0.073  0.555  1.0
  Mg  Mg5  1  0.927  0.927  0.445  1.0
  Mg  Mg6  1  0.173  0.173  0.988  1.0
  Mg  Mg7  1  0.827  0.827  0.012  1.0
  Mg  Mg8  1  0.745  0.255  0.000  1.0
  Mg  Mg9  1  0.255  0.745  0.000  1.0
  H  H10  1  0.851  0.368  0.984  1.0
  H  H11  1  0.368  0.851  0.984  1.0
  H  H12  1  0.149  0.632  0.016  1.0
  H  H13  1  0.632  0.149  0.016  1.0
  H  H14  1  0.915  0.386  0.516  1.0
  H  H15  1  0.386  0.915  0.516  1.0
  H  H16  1  0.085  0.614  0.484  1.0
  H  H17  1  0.614  0.085  0.484  1.0
  H  H18  1  0.023  0.023  0.823  1.0
  H  H19  1  0.977  0.977  0.177  1.0
  H  H20  1  0.135  0.135  0.255  1.0
  H  H21  1  0.865  0.865  0.745  1.0
  H  H22  1  0.232  0.232  0.727  1.0
  H  H23  1  0.768  0.768  0.273  1.0
  H  H24  1  0.523  0.523  0.820  1.0
  H  H25  1  0.477  0.477  0.180  1.0
  H  H26  1  0.782  0.218  0.500  1.0
  H  H27  1  0.218  0.782  0.500  1.0
  H  H28  1  0.000  0.500  0.000  1.0
  H  H29  1  0.500  0.000  0.000  1.0
[/CIF]
.
The material described by Ba2Mg3H10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one H(4), one H(6), two equivalent H(1), two equivalent H(8), three equivalent H(5), and four equivalent H(2) atoms. In the second Ba site, Ba(2) is bonded to one H(5), one H(6), two equivalent H(1), two equivalent H(2), two equivalent H(4), two equivalent H(7), and two equivalent H(8) atoms to form distorted BaH12 cuboctahedra that share corners with four equivalent Ba(2)H12 cuboctahedra, corners with two equivalent Mg(1)H6 octahedra,  an edgeedge with one Ba(2)H12 cuboctahedra, edges with two equivalent Mg(3)H6 octahedra, faces with two equivalent Mg(1)H6 octahedra, and faces with three equivalent Mg(2)H6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one H(3), one H(4), two equivalent H(2), and two equivalent H(7) atoms to form distorted MgH6 octahedra that share corners with two equivalent Ba(2)H12 cuboctahedra,  a cornercorner with one Mg(2)H6 octahedra, corners with two equivalent Mg(3)H6 octahedra,  an edgeedge with one Mg(1)H6 octahedra, and faces with two equivalent Ba(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the second Mg site, Mg(2) is bonded to one H(4), one H(5), two equivalent H(1), and two equivalent H(8) atoms to form MgH6 octahedra that share  a cornercorner with one Mg(1)H6 octahedra, corners with two equivalent Mg(2)H6 octahedra, corners with two equivalent Mg(3)H6 octahedra, and faces with three equivalent Ba(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third Mg site, Mg(3) is bonded to two equivalent H(1), two equivalent H(3), and two equivalent H(6) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra, corners with two equivalent Mg(2)H6 octahedra, edges with two equivalent Ba(2)H12 cuboctahedra, and edges with two equivalent Mg(3)H6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are eight inequivalent H sites. In the first H site, H(5) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one Mg(2) atom. In the second H site, H(6) is bonded in a distorted L-shaped geometry to one Ba(1), one Ba(2), and two equivalent Mg(3) atoms. In the third H site, H(7) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Mg(1) atoms. In the fourth H site, H(8) is bonded in a linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mg(2) atoms. In the fifth H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Mg(2), and one Mg(3) atom. In the sixth H site, H(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Mg(1) atom. In the seventh H site, H(3) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Mg(3) atoms. In the eighth H site, H(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Mg(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg3H10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.450
_cell_length_b   9.450
_cell_length_c   7.864
_cell_angle_alpha   69.167
_cell_angle_beta   69.167
_cell_angle_gamma   36.075
_symmetry_Int_Tables_number   1
_cell_volume   383.494
_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  0.286  0.286  0.306  1.0
  Ba  Ba1  1  0.714  0.714  0.694  1.0
  Ba  Ba2  1  0.385  0.385  0.724  1.0
  Ba  Ba3  1  0.615  0.615  0.276  1.0
  Mg  Mg4  1  0.073  0.073  0.555  1.0
  Mg  Mg5  1  0.927  0.927  0.445  1.0
  Mg  Mg6  1  0.173  0.173  0.988  1.0
  Mg  Mg7  1  0.827  0.827  0.012  1.0
  Mg  Mg8  1  0.745  0.255  0.000  1.0
  Mg  Mg9  1  0.255  0.745  0.000  1.0
  H  H10  1  0.851  0.368  0.984  1.0
  H  H11  1  0.368  0.851  0.984  1.0
  H  H12  1  0.149  0.632  0.016  1.0
  H  H13  1  0.632  0.149  0.016  1.0
  H  H14  1  0.915  0.386  0.516  1.0
  H  H15  1  0.386  0.915  0.516  1.0
  H  H16  1  0.085  0.614  0.484  1.0
  H  H17  1  0.614  0.085  0.484  1.0
  H  H18  1  0.023  0.023  0.823  1.0
  H  H19  1  0.977  0.977  0.177  1.0
  H  H20  1  0.135  0.135  0.255  1.0
  H  H21  1  0.865  0.865  0.745  1.0
  H  H22  1  0.232  0.232  0.727  1.0
  H  H23  1  0.768  0.768  0.273  1.0
  H  H24  1  0.523  0.523  0.820  1.0
  H  H25  1  0.477  0.477  0.180  1.0
  H  H26  1  0.782  0.218  0.500  1.0
  H  H27  1  0.218  0.782  0.500  1.0
  H  H28  1  0.000  0.500  0.000  1.0
  H  H29  1  0.500  0.000  0.000  1.0
[/CIF]
.