LiZr2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(21), and one O(22) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(21), one O(22), one O(23), and one O(6) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(15), one O(18), one O(20), one O(24), one O(3), and one O(8) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(13), one O(14), one O(21), one O(23), one O(6), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(16), one O(19), one O(2), and one O(4) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-42°. In the second P site, P(2) is bonded to one O(18), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-39°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. In the fifth P site, P(5) is bonded to one O(19), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. In the sixth P site, P(6) is bonded to one O(11), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Zr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Zr(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Zr(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Zr(2), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom.
LiZr2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(21), and one O(22) atom. The Li(1)-O(16) bond length is 2.52 Å. The Li(1)-O(17) bond length is 2.36 Å. The Li(1)-O(20) bond length is 2.05 Å. The Li(1)-O(21) bond length is 2.48 Å. The Li(1)-O(22) bond length is 2.25 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(21), one O(22), one O(23), and one O(6) atom. The Li(2)-O(16) bond length is 2.43 Å. The Li(2)-O(21) bond length is 2.33 Å. The Li(2)-O(22) bond length is 2.30 Å. The Li(2)-O(23) bond length is 2.56 Å. The Li(2)-O(6) bond length is 1.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(15), one O(18), one O(20), one O(24), one O(3), and one O(8) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(1)-O(15) bond length is 2.10 Å. The Zr(1)-O(18) bond length is 2.08 Å. The Zr(1)-O(20) bond length is 2.16 Å. The Zr(1)-O(24) bond length is 2.12 Å. The Zr(1)-O(3) bond length is 2.09 Å. The Zr(1)-O(8) bond length is 2.08 Å. In the second Zr site, Zr(2) is bonded to one O(13), one O(14), one O(21), one O(23), one O(6), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(2)-O(13) bond length is 2.05 Å. The Zr(2)-O(14) bond length is 2.05 Å. The Zr(2)-O(21) bond length is 2.21 Å. The Zr(2)-O(23) bond length is 2.10 Å. The Zr(2)-O(6) bond length is 2.16 Å. The Zr(2)-O(9) bond length is 2.06 Å. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(16), one O(19), one O(2), and one O(4) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(3)-O(11) bond length is 2.11 Å. The Zr(3)-O(12) bond length is 2.07 Å. The Zr(3)-O(16) bond length is 2.22 Å. The Zr(3)-O(19) bond length is 2.09 Å. The Zr(3)-O(2) bond length is 2.05 Å. The Zr(3)-O(4) bond length is 2.10 Å. In the fourth Zr site, Zr(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Zr(4)-O(1) bond length is 2.04 Å. The Zr(4)-O(10) bond length is 2.10 Å. The Zr(4)-O(17) bond length is 2.12 Å. The Zr(4)-O(22) bond length is 2.23 Å. The Zr(4)-O(5) bond length is 2.08 Å. The Zr(4)-O(7) bond length is 2.07 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-42°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(18), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-39°. The P(2)-O(18) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. The P(4)-O(13) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.53 Å. The P(4)-O(16) bond length is 1.56 Å. The P(4)-O(17) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(19), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. The P(5)-O(19) bond length is 1.54 Å. The P(5)-O(20) bond length is 1.56 Å. The P(5)-O(21) bond length is 1.56 Å. The P(5)-O(7) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(11), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. The P(6)-O(11) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.58 Å. The P(6)-O(23) bond length is 1.55 Å. The P(6)-O(24) bond length is 1.54 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Zr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Zr(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Zr(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Zr(2), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom.