Materials Data on RePO6 by Materials Project

Abstract

RePO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.71–2.15 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.71–2.14 Å. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.71–2.15 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 four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.