The material described by CaLa3Si8 is hexagonal omega structure-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded to four Si(3,3) and eight Si(1,1) atoms to form CaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra; edges with eight La(2,2)Si12 cuboctahedra; faces with four equivalent Ca(1)Si12 cuboctahedra; and faces with four La(2,2)Si12 cuboctahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded to four Si(4,4) and eight equivalent Si(2) atoms to form a mixture of edge and face-sharing LaSi12 cuboctahedra. In the second La site, La(2) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form LaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with four equivalent La(1)Si12 cuboctahedra, edges with four equivalent La(2)Si12 cuboctahedra, faces with two equivalent Ca(1)Si12 cuboctahedra, faces with two equivalent La(1)Si12 cuboctahedra, and faces with four equivalent La(2)Si12 cuboctahedra. In the third La site, La(2) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form LaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with four equivalent La(1)Si12 cuboctahedra, edges with four equivalent La(2)Si12 cuboctahedra, faces with two equivalent Ca(1)Si12 cuboctahedra, faces with two equivalent La(1)Si12 cuboctahedra, and faces with four equivalent La(2)Si12 cuboctahedra. There are seven 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(2), one Si(1), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(1), one Si(2), and two equivalent Si(4) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(2), one Si(4), and two equivalent Si(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(3), and two equivalent Si(2) atoms. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(2), one Si(1), and two equivalent Si(3) atoms. In the sixth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(2), one Si(4), and two equivalent Si(1) atoms. In the seventh Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(3), and two equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_CaLa3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.265
_cell_length_b   4.265
_cell_length_c   14.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.583
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.000  0.000  0.500  1.0
  La  La2  1  0.500  0.000  0.751  1.0
  La  La3  1  0.000  0.500  0.249  1.0
  Si  Si4  1  0.000  0.000  0.917  1.0
  Si  Si5  1  0.500  0.500  0.415  1.0
  Si  Si6  1  0.000  0.500  0.835  1.0
  Si  Si7  1  0.500  0.000  0.334  1.0
  Si  Si8  1  0.000  0.000  0.083  1.0
  Si  Si9  1  0.500  0.500  0.585  1.0
  Si  Si10  1  0.500  0.000  0.165  1.0
  Si  Si11  1  0.000  0.500  0.666  1.0
[/CIF]
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The material described by CaLa3Si8 is hexagonal omega structure-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded to four Si(3,3) and eight Si(1,1) atoms to form CaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra; edges with eight La(2,2)Si12 cuboctahedra; faces with four equivalent Ca(1)Si12 cuboctahedra; and faces with four La(2,2)Si12 cuboctahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded to four Si(4,4) and eight equivalent Si(2) atoms to form a mixture of edge and face-sharing LaSi12 cuboctahedra. In the second La site, La(2) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form LaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with four equivalent La(1)Si12 cuboctahedra, edges with four equivalent La(2)Si12 cuboctahedra, faces with two equivalent Ca(1)Si12 cuboctahedra, faces with two equivalent La(1)Si12 cuboctahedra, and faces with four equivalent La(2)Si12 cuboctahedra. In the third La site, La(2) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form LaSi12 cuboctahedra that share edges with four equivalent Ca(1)Si12 cuboctahedra, edges with four equivalent La(1)Si12 cuboctahedra, edges with four equivalent La(2)Si12 cuboctahedra, faces with two equivalent Ca(1)Si12 cuboctahedra, faces with two equivalent La(1)Si12 cuboctahedra, and faces with four equivalent La(2)Si12 cuboctahedra. There are seven 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(2), one Si(1), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(1), one Si(2), and two equivalent Si(4) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(2), one Si(4), and two equivalent Si(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(3), and two equivalent Si(2) atoms. In the fifth Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), two equivalent La(2), one Si(1), and two equivalent Si(3) atoms. In the sixth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent La(2), one Si(4), and two equivalent Si(1) atoms. In the seventh Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Si(3), and two equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_CaLa3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.265
_cell_length_b   4.265
_cell_length_c   14.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.583
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.000  0.000  0.500  1.0
  La  La2  1  0.500  0.000  0.751  1.0
  La  La3  1  0.000  0.500  0.249  1.0
  Si  Si4  1  0.000  0.000  0.917  1.0
  Si  Si5  1  0.500  0.500  0.415  1.0
  Si  Si6  1  0.000  0.500  0.835  1.0
  Si  Si7  1  0.500  0.000  0.334  1.0
  Si  Si8  1  0.000  0.000  0.083  1.0
  Si  Si9  1  0.500  0.500  0.585  1.0
  Si  Si10  1  0.500  0.000  0.165  1.0
  Si  Si11  1  0.000  0.500  0.666  1.0
[/CIF]
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