Materials Data on ZnCuAs by Materials Project

Abstract

CuZnAs is Fluorite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four ZnAs4 tetrahedra, corners with twelve CuAs4 tetrahedra, and edges with six ZnAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.55–2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four ZnAs4 tetrahedra, corners with twelve CuAs4 tetrahedra, and edges with six ZnAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.54–2.60 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four CuAs4 tetrahedra, corners with twelve ZnAs4 tetrahedra, and edges with six CuAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.56–2.59 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with four CuAs4 tetrahedra, corners with twelve ZnAs4 tetrahedra, and edges with six CuAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.54–2.58 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to four Cu1+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to four Cu1+ and four Zn2+ atoms.