Materials Data on BaZn2Cu2As3 by Materials Project

Abstract

BaCu2Zn2As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.35–3.58 Å. Cu+1.50+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.54 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent ZnAs4 tetrahedra, corners with six equivalent CuAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.51–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent Ba2+, two equivalent Cu+1.50+, and three equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Ba2+, four equivalent Cu+1.50+, and two equivalent Zn2+ atoms.