The material structure described by LiCoAsO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form AsO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the second As site, As(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form AsO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(2), and one As(1) atom. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one As(2) atom. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Co(2), and one As(2) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Co(1), and one As(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(2), and one As(1) atom. In the sixth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   89.034
_cell_angle_beta   60.233
_cell_angle_gamma   60.233
_symmetry_Int_Tables_number   1
_cell_volume   143.756
_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
  As  As0  1  0.250  0.619  0.881  1.0
  As  As1  1  0.750  0.381  0.119  1.0
  Co  Co2  1  0.500  1.000  0.000  1.0
  Co  Co3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.493  0.746  0.755  1.0
  O  O7  1  0.008  0.746  0.754  1.0
  O  O8  1  0.507  0.254  0.245  1.0
  O  O9  1  0.992  0.254  0.246  1.0
  O  O10  1  0.010  0.742  0.237  1.0
  O  O11  1  0.490  0.263  0.757  1.0
  O  O12  1  0.990  0.258  0.763  1.0
  O  O13  1  0.510  0.737  0.243  1.0
[/CIF]
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The material structure described by LiCoAsO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra, corners with three equivalent As(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with four equivalent As(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form AsO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the second As site, As(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form AsO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(2), and one As(1) atom. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one As(2) atom. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Co(2), and one As(2) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Co(1), and one As(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(2), and one As(1) atom. In the sixth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Co(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   89.034
_cell_angle_beta   60.233
_cell_angle_gamma   60.233
_symmetry_Int_Tables_number   1
_cell_volume   143.756
_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
  As  As0  1  0.250  0.619  0.881  1.0
  As  As1  1  0.750  0.381  0.119  1.0
  Co  Co2  1  0.500  1.000  0.000  1.0
  Co  Co3  1  1.000  0.500  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  1.000  0.500  1.0
  O  O6  1  0.493  0.746  0.755  1.0
  O  O7  1  0.008  0.746  0.754  1.0
  O  O8  1  0.507  0.254  0.245  1.0
  O  O9  1  0.992  0.254  0.246  1.0
  O  O10  1  0.010  0.742  0.237  1.0
  O  O11  1  0.490  0.263  0.757  1.0
  O  O12  1  0.990  0.258  0.763  1.0
  O  O13  1  0.510  0.737  0.243  1.0
[/CIF]
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