Materials Data on SrCu2GeSe4 by Materials Project

Abstract

SrCu2GeSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.36 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent GeSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.41–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom.