Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Tl(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted TlO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Tl(1), and one C(1) atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent O(6)Na2TlP tetrahedra and edges with two equivalent O(3)Na2TlC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Tl(1), and one C(1) atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent O(6)Na2TlP tetrahedra and edges with two equivalent O(2)Na2TlC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Tl(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Tl(1), and one P(1) atom to form distorted corner-sharing ONa2TlP tetrahedra.
Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Na(1)-O(1) bond length is 2.24 Å. The Na(1)-O(2) bond length is 2.40 Å. The Na(1)-O(3) bond length is 2.42 Å. The Na(1)-O(4) bond length is 2.45 Å. The Na(1)-O(5) bond length is 2.56 Å. The Na(1)-O(6) bond length is 2.68 Å. Tl(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted TlO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Tl(1)-O(2) bond length is 2.36 Å. The Tl(1)-O(3) bond length is 2.30 Å. The Tl(1)-O(5) bond length is 2.36 Å. The Tl(1)-O(6) bond length is 2.23 Å. Both Tl(1)-O(4) bond lengths are 2.28 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.33 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.59 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), one Tl(1), and one C(1) atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent O(6)Na2TlP tetrahedra and edges with two equivalent O(3)Na2TlC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Na(1), one Tl(1), and one C(1) atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent O(6)Na2TlP tetrahedra and edges with two equivalent O(2)Na2TlC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Tl(1), and one P(1) atom. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Tl(1), and one P(1) atom to form distorted corner-sharing ONa2TlP tetrahedra.