Li3TlCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. Tl(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Tl(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Tl(1), and one P(1) atom.
Li3TlCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.47 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.06 Å. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. The Li(3)-O(5) bond length is 2.22 Å. The Li(3)-O(6) bond length is 1.95 Å. The Li(3)-O(7) bond length is 2.04 Å. Tl(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. The Tl(1)-O(2) bond length is 2.45 Å. The Tl(1)-O(3) bond length is 2.64 Å. The Tl(1)-O(4) bond length is 2.45 Å. The Tl(1)-O(7) bond length is 2.45 Å. There is one shorter (2.56 Å) and one longer (2.72 Å) Tl(1)-O(5) bond length. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.32 Å. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.57 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Tl(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Tl(1), and one P(1) atom.