Materials Data on Ca3ReO6 by Materials Project

Abstract

Ca3ReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.28–2.34 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Re6+ atom to form distorted corner-sharing OCa3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re6+ atom.