The crystal structure described by Rb3MgH5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent H(1) and four equivalent H(2) atoms. In the second Rb site, Rb(2) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form distorted RbH6 pentagonal pyramids that share corners with two equivalent Rb(2)H6 pentagonal pyramids, corners with four equivalent Mg(1)H4 tetrahedra, and edges with four equivalent Rb(2)H6 pentagonal pyramids. Mg(1) is bonded to four equivalent H(2) atoms to form MgH4 tetrahedra that share corners with eight equivalent Rb(2)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form distorted corner-sharing HRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the second H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), two equivalent Rb(2), and one Mg(1) atom. is represented by the CIF card [CIF]
data_Rb3MgH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   12.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   803.232
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.000  0.500  0.488  1.0
  Rb  Rb1  1  0.500  0.000  0.012  1.0
  Rb  Rb2  1  0.500  0.000  0.512  1.0
  Rb  Rb3  1  0.000  0.500  0.988  1.0
  Rb  Rb4  1  0.687  0.687  0.750  1.0
  Rb  Rb5  1  0.813  0.187  0.750  1.0
  Rb  Rb6  1  0.187  0.813  0.750  1.0
  Rb  Rb7  1  0.313  0.313  0.750  1.0
  Rb  Rb8  1  0.813  0.813  0.250  1.0
  Rb  Rb9  1  0.687  0.313  0.250  1.0
  Rb  Rb10  1  0.313  0.687  0.250  1.0
  Rb  Rb11  1  0.187  0.187  0.250  1.0
  Mg  Mg12  1  0.000  0.000  0.500  1.0
  Mg  Mg13  1  0.500  0.500  0.500  1.0
  Mg  Mg14  1  0.500  0.500  0.000  1.0
  Mg  Mg15  1  0.000  0.000  0.000  1.0
  H  H16  1  0.000  0.500  0.729  1.0
  H  H17  1  0.500  0.000  0.771  1.0
  H  H18  1  0.500  0.000  0.271  1.0
  H  H19  1  0.000  0.500  0.229  1.0
  H  H20  1  0.401  0.653  0.592  1.0
  H  H21  1  0.599  0.347  0.592  1.0
  H  H22  1  0.653  0.401  0.908  1.0
  H  H23  1  0.153  0.099  0.592  1.0
  H  H24  1  0.847  0.901  0.592  1.0
  H  H25  1  0.099  0.153  0.908  1.0
  H  H26  1  0.901  0.847  0.908  1.0
  H  H27  1  0.347  0.599  0.908  1.0
  H  H28  1  0.099  0.847  0.408  1.0
  H  H29  1  0.901  0.153  0.408  1.0
  H  H30  1  0.847  0.099  0.092  1.0
  H  H31  1  0.347  0.401  0.408  1.0
  H  H32  1  0.153  0.901  0.092  1.0
  H  H33  1  0.599  0.653  0.092  1.0
  H  H34  1  0.401  0.347  0.092  1.0
  H  H35  1  0.653  0.599  0.408  1.0
[/CIF]
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The crystal structure described by Rb3MgH5 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent H(1) and four equivalent H(2) atoms. In the second Rb site, Rb(2) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form distorted RbH6 pentagonal pyramids that share corners with two equivalent Rb(2)H6 pentagonal pyramids, corners with four equivalent Mg(1)H4 tetrahedra, and edges with four equivalent Rb(2)H6 pentagonal pyramids. Mg(1) is bonded to four equivalent H(2) atoms to form MgH4 tetrahedra that share corners with eight equivalent Rb(2)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form distorted corner-sharing HRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the second H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), two equivalent Rb(2), and one Mg(1) atom. is represented by the CIF card [CIF]
data_Rb3MgH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   12.329
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   803.232
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.000  0.500  0.488  1.0
  Rb  Rb1  1  0.500  0.000  0.012  1.0
  Rb  Rb2  1  0.500  0.000  0.512  1.0
  Rb  Rb3  1  0.000  0.500  0.988  1.0
  Rb  Rb4  1  0.687  0.687  0.750  1.0
  Rb  Rb5  1  0.813  0.187  0.750  1.0
  Rb  Rb6  1  0.187  0.813  0.750  1.0
  Rb  Rb7  1  0.313  0.313  0.750  1.0
  Rb  Rb8  1  0.813  0.813  0.250  1.0
  Rb  Rb9  1  0.687  0.313  0.250  1.0
  Rb  Rb10  1  0.313  0.687  0.250  1.0
  Rb  Rb11  1  0.187  0.187  0.250  1.0
  Mg  Mg12  1  0.000  0.000  0.500  1.0
  Mg  Mg13  1  0.500  0.500  0.500  1.0
  Mg  Mg14  1  0.500  0.500  0.000  1.0
  Mg  Mg15  1  0.000  0.000  0.000  1.0
  H  H16  1  0.000  0.500  0.729  1.0
  H  H17  1  0.500  0.000  0.771  1.0
  H  H18  1  0.500  0.000  0.271  1.0
  H  H19  1  0.000  0.500  0.229  1.0
  H  H20  1  0.401  0.653  0.592  1.0
  H  H21  1  0.599  0.347  0.592  1.0
  H  H22  1  0.653  0.401  0.908  1.0
  H  H23  1  0.153  0.099  0.592  1.0
  H  H24  1  0.847  0.901  0.592  1.0
  H  H25  1  0.099  0.153  0.908  1.0
  H  H26  1  0.901  0.847  0.908  1.0
  H  H27  1  0.347  0.599  0.908  1.0
  H  H28  1  0.099  0.847  0.408  1.0
  H  H29  1  0.901  0.153  0.408  1.0
  H  H30  1  0.847  0.099  0.092  1.0
  H  H31  1  0.347  0.401  0.408  1.0
  H  H32  1  0.153  0.901  0.092  1.0
  H  H33  1  0.599  0.653  0.092  1.0
  H  H34  1  0.401  0.347  0.092  1.0
  H  H35  1  0.653  0.599  0.408  1.0
[/CIF]
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