LiY3(PO4)3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Y(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Y(1), one Y(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), one Y(1), and one P(1) atom.
LiY3(PO4)3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Li(1)-O(5) bond lengths are 2.00 Å. Both Li(1)-O(6) bond lengths are 1.84 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Y(1)-O(1) bond length is 2.43 Å. The Y(1)-O(2) bond length is 2.32 Å. The Y(1)-O(4) bond length is 2.39 Å. The Y(1)-O(5) bond length is 2.49 Å. The Y(1)-O(6) bond length is 2.44 Å. Both Y(1)-O(3) bond lengths are 2.41 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Y(2)-O(1) bond lengths are 2.31 Å. Both Y(2)-O(2) bond lengths are 2.49 Å. Both Y(2)-O(4) bond lengths are 2.28 Å. Both Y(2)-O(5) bond lengths are 2.66 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(6) atom. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(5) atoms. Both P(2)-O(2) bond lengths are 1.55 Å. Both P(2)-O(5) bond lengths are 1.57 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Y(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Y(1), one Y(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Li(1), one Y(1), and one P(1) atom.