Materials Data on Na2TlPCO7 by Materials Project
Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.68 Å. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.36 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one P5+ atom to form distorted corner-sharing ONa2TlP tetrahedra.