The compound described by LiCaSi2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. Ca(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), four equivalent Ca(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), five equivalent Ca(1), and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_LiCaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   7.951
_cell_length_c   10.652
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.807
_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
  Li  Li0  1  0.250  0.500  0.887  1.0
  Li  Li1  1  0.750  0.500  0.113  1.0
  Li  Li2  1  0.250  1.000  0.613  1.0
  Li  Li3  1  0.750  0.000  0.387  1.0
  Ca  Ca4  1  0.250  0.633  0.365  1.0
  Ca  Ca5  1  0.750  0.367  0.635  1.0
  Ca  Ca6  1  0.250  0.133  0.135  1.0
  Ca  Ca7  1  0.750  0.867  0.865  1.0
  Si  Si8  1  0.750  0.770  0.569  1.0
  Si  Si9  1  0.250  0.230  0.431  1.0
  Si  Si10  1  0.750  0.270  0.931  1.0
  Si  Si11  1  0.250  0.730  0.069  1.0
  Si  Si12  1  0.750  0.331  0.326  1.0
  Si  Si13  1  0.250  0.669  0.674  1.0
  Si  Si14  1  0.750  0.831  0.174  1.0
  Si  Si15  1  0.250  0.169  0.826  1.0
[/CIF]
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The compound described by LiCaSi2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. Ca(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Li(1), four equivalent Ca(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), five equivalent Ca(1), and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_LiCaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   7.951
_cell_length_c   10.652
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.807
_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
  Li  Li0  1  0.250  0.500  0.887  1.0
  Li  Li1  1  0.750  0.500  0.113  1.0
  Li  Li2  1  0.250  1.000  0.613  1.0
  Li  Li3  1  0.750  0.000  0.387  1.0
  Ca  Ca4  1  0.250  0.633  0.365  1.0
  Ca  Ca5  1  0.750  0.367  0.635  1.0
  Ca  Ca6  1  0.250  0.133  0.135  1.0
  Ca  Ca7  1  0.750  0.867  0.865  1.0
  Si  Si8  1  0.750  0.770  0.569  1.0
  Si  Si9  1  0.250  0.230  0.431  1.0
  Si  Si10  1  0.750  0.270  0.931  1.0
  Si  Si11  1  0.250  0.730  0.069  1.0
  Si  Si12  1  0.750  0.331  0.326  1.0
  Si  Si13  1  0.250  0.669  0.674  1.0
  Si  Si14  1  0.750  0.831  0.174  1.0
  Si  Si15  1  0.250  0.169  0.826  1.0
[/CIF]
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