CsLiTa(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Li(1), one O(2), one O(4), one O(5), one O(8), two equivalent O(7), and three equivalent O(3) atoms. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one O(3), one O(5), and one O(7) atom. Ta(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom 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(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. 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 11-36°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 linear geometry to three equivalent Cs(1), one Li(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the eighth 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 10-coordinate geometry to one Li(1), one O(2), one O(4), one O(5), one O(8), two equivalent O(7), and three equivalent O(3) atoms. The Cs(1)-Li(1) bond length is 2.89 Å. The Cs(1)-O(2) bond length is 2.87 Å. The Cs(1)-O(4) bond length is 3.21 Å. The Cs(1)-O(5) bond length is 3.48 Å. The Cs(1)-O(8) bond length is 3.05 Å. There is one shorter (2.94 Å) and one longer (3.38 Å) Cs(1)-O(7) bond length. There are a spread of Cs(1)-O(3) bond distances ranging from 3.08-3.23 Å. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one O(3), one O(5), and one O(7) atom. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(5) bond length is 2.09 Å. The Li(1)-O(7) bond length is 1.93 Å. Ta(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom 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(4) bond length is 2.04 Å. The Ta(1)-O(5) bond length is 2.20 Å. The Ta(1)-O(6) bond length is 2.04 Å. The Ta(1)-O(8) bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.53 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 11-36°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 linear geometry to three equivalent Cs(1), one Li(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the eighth 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.