DOI: 10.17188/1269760
title: Materials Data on Tl4Cu4(P2O7)3 by Materials Project

description: Tl4Cu4(P2O7)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.27 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.35 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.38 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one P5+ atom.