The material structure described by LiCaH3 crystallizes in the trigonal R-3c space group. Li(1) is bonded to six equivalent H(1) atoms to form corner-sharing LiH6 octahedra. The corner-sharing octahedral tilt angles are 17°. Ca(1) is bonded in a 9-coordinate geometry to nine equivalent H(1) atoms. H(1) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_LiCaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.120
_cell_length_b   5.120
_cell_length_c   5.120
_cell_angle_alpha   61.185
_cell_angle_beta   61.185
_cell_angle_gamma   61.185
_symmetry_Int_Tables_number   1
_cell_volume   97.421
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.250  0.250  0.250  1.0
  Ca  Ca3  1  0.750  0.750  0.750  1.0
  H  H4  1  0.698  0.802  0.250  1.0
  H  H5  1  0.250  0.698  0.802  1.0
  H  H6  1  0.802  0.250  0.698  1.0
  H  H7  1  0.750  0.302  0.198  1.0
  H  H8  1  0.198  0.750  0.302  1.0
  H  H9  1  0.302  0.198  0.750  1.0
[/CIF]
.
The material structure described by LiCaH3 crystallizes in the trigonal R-3c space group. Li(1) is bonded to six equivalent H(1) atoms to form corner-sharing LiH6 octahedra. The corner-sharing octahedral tilt angles are 17°. Ca(1) is bonded in a 9-coordinate geometry to nine equivalent H(1) atoms. H(1) is bonded in a 5-coordinate geometry to two equivalent Li(1) and three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_LiCaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.120
_cell_length_b   5.120
_cell_length_c   5.120
_cell_angle_alpha   61.185
_cell_angle_beta   61.185
_cell_angle_gamma   61.185
_symmetry_Int_Tables_number   1
_cell_volume   97.421
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.250  0.250  0.250  1.0
  Ca  Ca3  1  0.750  0.750  0.750  1.0
  H  H4  1  0.698  0.802  0.250  1.0
  H  H5  1  0.250  0.698  0.802  1.0
  H  H6  1  0.802  0.250  0.698  1.0
  H  H7  1  0.750  0.302  0.198  1.0
  H  H8  1  0.198  0.750  0.302  1.0
  H  H9  1  0.302  0.198  0.750  1.0
[/CIF]
.