LiZrCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.
LiZrCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 2.07 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(6) bond length is 2.46 Å. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Zr(1)-O(2) bond length is 2.17 Å. The Zr(1)-O(3) bond length is 2.15 Å. The Zr(1)-O(4) bond length is 2.07 Å. The Zr(1)-O(5) bond length is 2.09 Å. The Zr(1)-O(6) bond length is 2.10 Å. The Zr(1)-O(7) bond length is 2.08 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.34 Å. The C(1)-O(3) bond length is 1.35 Å. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.54 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.