Materials Data on Ta2CrO6 by Materials Project

Abstract

CrTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–O bond distances ranging from 2.11–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr2+ atom.