Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. Sb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Sb(1), and one P(1) atom to form distorted corner-sharing OLi2SbP trigonal pyramids. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom.
Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both Li(1)-O(3) bond lengths are 2.28 Å. Both Li(1)-O(4) bond lengths are 2.15 Å. Both Li(1)-O(6) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 1.91 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.28 Å. The Li(2)-O(5) bond length is 1.95 Å. Sb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sb(1)-O(1) bond length is 2.50 Å. The Sb(1)-O(2) bond length is 2.30 Å. The Sb(1)-O(3) bond length is 2.20 Å. The Sb(1)-O(4) bond length is 2.13 Å. The Sb(1)-O(5) bond length is 2.59 Å. The Sb(1)-O(6) bond length is 2.14 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.60 Å. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both P(2)-O(5) bond lengths are 1.53 Å. Both P(2)-O(6) bond lengths are 1.59 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Sb(1), and one P(1) atom to form distorted corner-sharing OLi2SbP trigonal pyramids. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom.