Materials Data on CuTe(PO4)2 by Materials Project

Abstract

CuTe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TeO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 pentagonal pyramid and an edgeedge with one TeO6 pentagonal pyramid. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.