The material structure described by Li3CrO4Cl is Ilmenite-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted LiCl2O4 octahedra that share corners with two equivalent Li(1)Cl2O4 octahedra, corners with four equivalent Li(2)Cl2O4 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, and faces with four equivalent Li(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted LiCl2O4 octahedra that share corners with two equivalent Li(1)Cl2O4 octahedra, corners with two equivalent Li(2)Cl2O4 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, edges with four equivalent Li(2)Cl2O4 octahedra, and faces with two equivalent Li(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 37-72°. Cr(1) is bonded to four equivalent O(1) atoms to form CrO4 tetrahedra that share corners with four equivalent Li(1)Cl2O4 octahedra and corners with eight equivalent Li(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Cr(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_Li3CrClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.813
_cell_length_b   6.813
_cell_length_c   4.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.699
_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  0.500  0.000  0.144  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.250  0.500  1.0
  Li  Li3  1  0.000  0.500  0.856  1.0
  Li  Li4  1  0.250  0.750  0.500  1.0
  Li  Li5  1  0.750  0.750  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cl  Cl8  1  0.500  0.000  0.665  1.0
  Cl  Cl9  1  0.000  0.500  0.335  1.0
  O  O10  1  0.196  0.000  0.207  1.0
  O  O11  1  0.804  0.000  0.207  1.0
  O  O12  1  0.000  0.196  0.793  1.0
  O  O13  1  0.500  0.304  0.207  1.0
  O  O14  1  0.304  0.500  0.793  1.0
  O  O15  1  0.696  0.500  0.793  1.0
  O  O16  1  0.500  0.696  0.207  1.0
  O  O17  1  0.000  0.804  0.793  1.0
[/CIF]
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The material structure described by Li3CrO4Cl is Ilmenite-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted LiCl2O4 octahedra that share corners with two equivalent Li(1)Cl2O4 octahedra, corners with four equivalent Li(2)Cl2O4 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, and faces with four equivalent Li(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-72°. In the second Li site, Li(2) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form distorted LiCl2O4 octahedra that share corners with two equivalent Li(1)Cl2O4 octahedra, corners with two equivalent Li(2)Cl2O4 octahedra, corners with four equivalent Cr(1)O4 tetrahedra, edges with four equivalent Li(2)Cl2O4 octahedra, and faces with two equivalent Li(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 37-72°. Cr(1) is bonded to four equivalent O(1) atoms to form CrO4 tetrahedra that share corners with four equivalent Li(1)Cl2O4 octahedra and corners with eight equivalent Li(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Cr(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_Li3CrClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.813
_cell_length_b   6.813
_cell_length_c   4.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.699
_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  0.500  0.000  0.144  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.250  0.250  0.500  1.0
  Li  Li3  1  0.000  0.500  0.856  1.0
  Li  Li4  1  0.250  0.750  0.500  1.0
  Li  Li5  1  0.750  0.750  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  Cl  Cl8  1  0.500  0.000  0.665  1.0
  Cl  Cl9  1  0.000  0.500  0.335  1.0
  O  O10  1  0.196  0.000  0.207  1.0
  O  O11  1  0.804  0.000  0.207  1.0
  O  O12  1  0.000  0.196  0.793  1.0
  O  O13  1  0.500  0.304  0.207  1.0
  O  O14  1  0.304  0.500  0.793  1.0
  O  O15  1  0.696  0.500  0.793  1.0
  O  O16  1  0.500  0.696  0.207  1.0
  O  O17  1  0.000  0.804  0.793  1.0
[/CIF]
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