LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom.
LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(5) bond length is 2.22 Å. The Li(1)-O(6) bond length is 2.09 Å. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.19 Å. The Zr(1)-O(2) bond length is 2.10 Å. The Zr(1)-O(3) bond length is 2.18 Å. The Zr(1)-O(4) bond length is 2.09 Å. The Zr(1)-O(5) bond length is 2.15 Å. The Zr(1)-O(6) bond length is 2.18 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. Both P(1)-O(1) bond lengths are 1.56 Å. Both P(1)-O(2) bond lengths are 1.54 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.56 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom.