The structure described by Li2CrFeAs2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Cr(1)As4 tetrahedra, corners with eight equivalent Fe(1)As4 tetrahedra, edges with two equivalent Cr(1)As4 tetrahedra, and edges with four equivalent Li(2)As4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Fe(1)As4 tetrahedra, corners with eight equivalent Cr(1)As4 tetrahedra, edges with two equivalent Fe(1)As4 tetrahedra, and edges with four equivalent Li(1)As4 tetrahedra. Cr(1) is bonded to four equivalent As(1) atoms to form distorted CrAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Cr(1)As4 tetrahedra, corners with eight equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, and edges with four equivalent Fe(1)As4 tetrahedra. Fe(1) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Fe(1)As4 tetrahedra, corners with eight equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with four equivalent Cr(1)As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cr(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   3.927
_cell_length_c   6.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.557
_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
  Li  Li0  1  0.750  0.250  0.000  1.0
  Li  Li1  1  0.250  0.750  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.250  0.750  0.500  1.0
  As  As4  1  0.750  0.750  0.272  1.0
  As  As5  1  0.250  0.250  0.728  1.0
[/CIF]
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The structure described by Li2CrFeAs2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Cr(1)As4 tetrahedra, corners with eight equivalent Fe(1)As4 tetrahedra, edges with two equivalent Cr(1)As4 tetrahedra, and edges with four equivalent Li(2)As4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent As(1) atoms to form distorted LiAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Fe(1)As4 tetrahedra, corners with eight equivalent Cr(1)As4 tetrahedra, edges with two equivalent Fe(1)As4 tetrahedra, and edges with four equivalent Li(1)As4 tetrahedra. Cr(1) is bonded to four equivalent As(1) atoms to form distorted CrAs4 tetrahedra that share corners with four equivalent Li(1)As4 tetrahedra, corners with four equivalent Cr(1)As4 tetrahedra, corners with eight equivalent Li(2)As4 tetrahedra, edges with two equivalent Li(1)As4 tetrahedra, and edges with four equivalent Fe(1)As4 tetrahedra. Fe(1) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent Li(2)As4 tetrahedra, corners with four equivalent Fe(1)As4 tetrahedra, corners with eight equivalent Li(1)As4 tetrahedra, edges with two equivalent Li(2)As4 tetrahedra, and edges with four equivalent Cr(1)As4 tetrahedra. As(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cr(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.927
_cell_length_b   3.927
_cell_length_c   6.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.557
_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
  Li  Li0  1  0.750  0.250  0.000  1.0
  Li  Li1  1  0.250  0.750  0.000  1.0
  Cr  Cr2  1  0.750  0.250  0.500  1.0
  Fe  Fe3  1  0.250  0.750  0.500  1.0
  As  As4  1  0.750  0.750  0.272  1.0
  As  As5  1  0.250  0.250  0.728  1.0
[/CIF]
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