LiCoPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(1) atom.
LiCoPO4 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. There are two shorter (1.96 Å) and two longer (2.03 Å) Li(1)-O(1) bond lengths. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CoO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. Both Co(1)-O(1) bond lengths are 2.49 Å. There are two shorter (1.97 Å) and two longer (2.17 Å) Co(1)-O(2) bond lengths. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. Both P(1)-O(1) bond lengths are 1.56 Å. Both P(1)-O(2) bond lengths are 1.56 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one P(1) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(1) atom.