LiCr2(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(20), one O(24), and one O(9) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(15), one O(18), and one O(22) atom. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Cr(2)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, and  an edgeedge with one P(4)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, and  an edgeedge with one P(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid,  a cornercorner with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one P(5)O4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to one O(13), one O(14), one O(15), one O(19), and one O(9) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Cr(5)O5 trigonal bipyramid,  a cornercorner with one Cr(6)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(17), one O(18), one O(20), and one O(21) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  a cornercorner with one Cr(4)O5 trigonal bipyramid,  a cornercorner with one Cr(6)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. In the sixth Cr site, Cr(6) is bonded to one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  a cornercorner with one Cr(4)O5 trigonal bipyramid,  a cornercorner with one Cr(5)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(20), one O(21), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(6)O5 trigonal bipyramid, corners with two equivalent Cr(1)O5 trigonal bipyramids, and  an edgeedge with one Cr(5)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(5)O5 trigonal bipyramid, corners with two equivalent Cr(2)O5 trigonal bipyramids, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(10), one O(11), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(4)O5 trigonal bipyramid, corners with two equivalent Cr(3)O5 trigonal bipyramids, and  an edgeedge with one Cr(6)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(15), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O5 trigonal bipyramid, corners with two equivalent Cr(4)O5 trigonal bipyramids, and  an edgeedge with one Cr(1)O5 trigonal bipyramid. In the fifth P site, P(5) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(2)O5 trigonal bipyramid, corners with two equivalent Cr(5)O5 trigonal bipyramids, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(22), one O(23), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O5 trigonal bipyramid, corners with two equivalent Cr(6)O5 trigonal bipyramids, and  an edgeedge with one Cr(2)O5 trigonal bipyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cr(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(4), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cr(2), one Cr(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cr(4), one Cr(5), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Cr(3) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(5) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(5), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cr(4), one Cr(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(5), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Cr(5), one Cr(6), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(6), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Cr(6) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(6), and one P(3) atom.
LiCr2(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(3), and one O(7) atom. The Li(1)-O(10) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(7) bond length is 2.01 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(20), one O(24), and one O(9) atom. The Li(2)-O(20) bond length is 1.98 Å. The Li(2)-O(24) bond length is 1.96 Å. The Li(2)-O(9) bond length is 1.99 Å. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(15), one O(18), and one O(22) atom. The Li(3)-O(15) bond length is 2.04 Å. The Li(3)-O(18) bond length is 2.06 Å. The Li(3)-O(22) bond length is 2.03 Å. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Cr(2)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, and  an edgeedge with one P(4)O4 tetrahedra. The Cr(1)-O(1) bond length is 1.98 Å. The Cr(1)-O(2) bond length is 1.97 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(6) bond length is 2.10 Å. In the second Cr site, Cr(2) is bonded to one O(12), one O(4), one O(5), one O(7), and one O(8) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, and  an edgeedge with one P(6)O4 tetrahedra. The Cr(2)-O(12) bond length is 1.97 Å. The Cr(2)-O(4) bond length is 2.09 Å. The Cr(2)-O(5) bond length is 1.98 Å. The Cr(2)-O(7) bond length is 2.01 Å. The Cr(2)-O(8) bond length is 1.97 Å. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cr(1)O5 trigonal bipyramid,  a cornercorner with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one P(5)O4 tetrahedra. The Cr(3)-O(10) bond length is 2.01 Å. The Cr(3)-O(11) bond length is 1.97 Å. The Cr(3)-O(12) bond length is 2.08 Å. The Cr(3)-O(16) bond length is 1.99 Å. The Cr(3)-O(6) bond length is 1.98 Å. In the fourth Cr site, Cr(4) is bonded to one O(13), one O(14), one O(15), one O(19), and one O(9) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Cr(5)O5 trigonal bipyramid,  a cornercorner with one Cr(6)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. The Cr(4)-O(13) bond length is 2.30 Å. The Cr(4)-O(14) bond length is 1.97 Å. The Cr(4)-O(15) bond length is 2.02 Å. The Cr(4)-O(19) bond length is 1.96 Å. The Cr(4)-O(9) bond length is 2.06 Å. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(17), one O(18), one O(20), and one O(21) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  a cornercorner with one Cr(4)O5 trigonal bipyramid,  a cornercorner with one Cr(6)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. The Cr(5)-O(13) bond length is 1.95 Å. The Cr(5)-O(17) bond length is 1.96 Å. The Cr(5)-O(18) bond length is 2.02 Å. The Cr(5)-O(20) bond length is 2.07 Å. The Cr(5)-O(21) bond length is 2.11 Å. In the sixth Cr site, Cr(6) is bonded to one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form distorted CrO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  a cornercorner with one Cr(4)O5 trigonal bipyramid,  a cornercorner with one Cr(5)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The Cr(6)-O(19) bond length is 2.36 Å. The Cr(6)-O(21) bond length is 2.02 Å. The Cr(6)-O(22) bond length is 2.02 Å. The Cr(6)-O(23) bond length is 1.97 Å. The Cr(6)-O(24) bond length is 2.07 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(20), one O(21), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(6)O5 trigonal bipyramid, corners with two equivalent Cr(1)O5 trigonal bipyramids, and  an edgeedge with one Cr(5)O5 trigonal bipyramid. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(20) bond length is 1.56 Å. The P(1)-O(21) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(5)O5 trigonal bipyramid, corners with two equivalent Cr(2)O5 trigonal bipyramids, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(4)O5 trigonal bipyramid, corners with two equivalent Cr(3)O5 trigonal bipyramids, and  an edgeedge with one Cr(6)O5 trigonal bipyramid. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(19) bond length is 1.56 Å. The P(3)-O(24) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(15), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(3)O5 trigonal bipyramid, corners with two equivalent Cr(4)O5 trigonal bipyramids, and  an edgeedge with one Cr(1)O5 trigonal bipyramid. The P(4)-O(1) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.53 Å. The P(4)-O(15) bond length is 1.55 Å. The P(4)-O(6) bond length is 1.60 Å. In the fifth P site, P(5) is bonded to one O(12), one O(16), one O(17), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(2)O5 trigonal bipyramid, corners with two equivalent Cr(5)O5 trigonal bipyramids, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. The P(5)-O(12) bond length is 1.60 Å. The P(5)-O(16) bond length is 1.55 Å. The P(5)-O(17) bond length is 1.53 Å. The P(5)-O(18) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(22), one O(23), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O5 trigonal bipyramid, corners with two equivalent Cr(6)O5 trigonal bipyramids, and  an edgeedge with one Cr(2)O5 trigonal bipyramid. The P(6)-O(22) bond length is 1.55 Å. The P(6)-O(23) bond length is 1.53 Å. The P(6)-O(4) bond length is 1.60 Å. The P(6)-O(5) bond length is 1.55 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cr(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Cr(2) and one P(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(4), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cr(2), one Cr(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cr(4), one Cr(5), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Cr(3) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Cr(5) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(5), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cr(4), one Cr(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(5), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Cr(5), one Cr(6), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(6), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Cr(6) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(6), and one P(3) atom.