Materials Data on Te2PO7 by Materials Project

Abstract

PTe2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one PTe2O7 sheet oriented in the (1, 0, 0) direction. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.