Materials Data on K6ZnSe4 by Materials Project
K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.27–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.82 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. All Zn–Se bond lengths are 2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to nine K1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.