Materials Data on TlPO6 by Materials Project

Abstract

TlPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.36 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.