CsLiTa(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 7-coordinate geometry to one O(2), one O(8), two equivalent O(7), and three equivalent O(3) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(1); one O(7); and two equivalent O(4,5) atoms. Ta(1) is bonded to one O(1); one O(2); one O(6); one O(8); and two equivalent O(4,5) atoms to form TaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(7); and two equivalent O(4,5) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-43°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the fourth O site, O(4,5) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the seventh O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom.
CsLiTa(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 7-coordinate geometry to one O(2), one O(8), two equivalent O(7), and three equivalent O(3) atoms. The Cs(1)-O(2) bond length is 3.10 Å. The Cs(1)-O(8) bond length is 3.10 Å. There is one shorter (3.43 Å) and one longer (3.44 Å) Cs(1)-O(7) bond length. There is one shorter (2.95 Å) and two longer (3.29 Å) Cs(1)-O(3) bond lengths. Li(1) is bonded in a 4-coordinate geometry to one O(1); one O(7); and two equivalent O(4,5) atoms. The Li(1)-O(1) bond length is 2.38 Å. The Li(1)-O(7) bond length is 1.93 Å. Both Li(1)-O(4,5) bond lengths are 1.98 Å. Ta(1) is bonded to one O(1); one O(2); one O(6); one O(8); and two equivalent O(4,5) atoms to form TaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Ta(1)-O(1) bond length is 2.03 Å. The Ta(1)-O(2) bond length is 2.04 Å. The Ta(1)-O(6) bond length is 1.95 Å. The Ta(1)-O(8) bond length is 2.04 Å. Both Ta(1)-O(4,5) bond lengths are 2.16 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(7); and two equivalent O(4,5) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-43°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.53 Å. Both P(1)-O(4,5) bond lengths are 1.57 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.56 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the fourth O site, O(4,5) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(2) atom. In the sixth O site, O(7) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the seventh O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom.