LiZr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(6) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), one O(7), and one O(8) atom. There are three 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(7) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. In the second P site, P(2) is bonded to one O(11), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Zr(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(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 Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zr(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(2) and one P(3) atom.
LiZr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(6) atom. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(4) bond length is 1.76 Å. The Li(1)-O(6) bond length is 1.89 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.08 Å. The Zr(1)-O(10) bond length is 2.11 Å. The Zr(1)-O(11) bond length is 2.12 Å. The Zr(1)-O(3) bond length is 2.10 Å. The Zr(1)-O(5) bond length is 2.11 Å. The Zr(1)-O(6) bond length is 2.19 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(4), one O(7), and one O(8) atom. The Zr(2)-O(12) bond length is 2.34 Å. The Zr(2)-O(2) bond length is 2.11 Å. The Zr(2)-O(4) bond length is 1.85 Å. The Zr(2)-O(7) bond length is 2.13 Å. The Zr(2)-O(8) bond length is 2.22 Å. There are three 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(7) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(11), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-56°. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.67 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-52°. The P(3)-O(10) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(6) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.67 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Zr(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(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 Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zr(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(2) and one P(3) atom.