Materials Data on BeCrO4 by Materials Project

Abstract

BeCrO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Cr–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 Be2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one Cr6+ atom.