Materials Data on Ca2ScReO6 by Materials Project

Abstract

Ca2ScReO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–3.13 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Sc–O bond lengths are 2.05 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Sc3+, and one Re5+ atom.