Materials Data on TaReO6 by Materials Project

Abstract

TaReO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There is two shorter (1.93 Å) and four longer (2.01 Å) Ta–O bond length. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There is four shorter (1.87 Å) and two longer (1.92 Å) Re–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms.