The material structure described by CaLaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded to four Si(2,2) and eight Si(1,1) atoms to form CaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with eight equivalent La(1)Si12 cuboctahedra, faces with four equivalent Ca(1)Si12 cuboctahedra, and faces with four equivalent La(1)Si12 cuboctahedra. La(1) is bonded to four equivalent Si(1) and eight equivalent Si(2) atoms to form LaSi12 cuboctahedra that share edges with four equivalent La(1)Si12 cuboctahedra, edges with eight equivalent Ca(1)Si12 cuboctahedra, faces with four equivalent Ca(1)Si12 cuboctahedra, and faces with four equivalent La(1)Si12 cuboctahedra. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(1), one Si(2), and two equivalent Si(1) atoms. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(1), one Si(2), and two equivalent Si(1) atoms. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_CaLaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.379
_cell_length_b   7.379
_cell_length_c   7.379
_cell_angle_alpha   145.512
_cell_angle_beta   145.512
_cell_angle_gamma   49.572
_symmetry_Int_Tables_number   1
_cell_volume   128.222
_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
  Ca  Ca0  1  0.250  0.750  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Si  Si2  1  0.664  0.164  0.500  1.0
  Si  Si3  1  0.586  0.586  0.000  1.0
  Si  Si4  1  0.836  0.336  0.500  1.0
  Si  Si5  1  0.414  0.414  0.000  1.0
[/CIF]
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The material structure described by CaLaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded to four Si(2,2) and eight Si(1,1) atoms to form CaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with eight equivalent La(1)Si12 cuboctahedra, faces with four equivalent Ca(1)Si12 cuboctahedra, and faces with four equivalent La(1)Si12 cuboctahedra. La(1) is bonded to four equivalent Si(1) and eight equivalent Si(2) atoms to form LaSi12 cuboctahedra that share edges with four equivalent La(1)Si12 cuboctahedra, edges with eight equivalent Ca(1)Si12 cuboctahedra, faces with four equivalent Ca(1)Si12 cuboctahedra, and faces with four equivalent La(1)Si12 cuboctahedra. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(1), one Si(2), and two equivalent Si(1) atoms. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(1), one Si(2), and two equivalent Si(1) atoms. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(1), one Si(1), and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_CaLaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.379
_cell_length_b   7.379
_cell_length_c   7.379
_cell_angle_alpha   145.512
_cell_angle_beta   145.512
_cell_angle_gamma   49.572
_symmetry_Int_Tables_number   1
_cell_volume   128.222
_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
  Ca  Ca0  1  0.250  0.750  0.500  1.0
  La  La1  1  0.000  0.000  0.000  1.0
  Si  Si2  1  0.664  0.164  0.500  1.0
  Si  Si3  1  0.586  0.586  0.000  1.0
  Si  Si4  1  0.836  0.336  0.500  1.0
  Si  Si5  1  0.414  0.414  0.000  1.0
[/CIF]
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