Materials Data on K2ZnBr4 by Materials Project

Abstract

K2ZnBr4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.32–3.86 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded to four K1+ and one Zn2+ atom to form distorted corner-sharing BrK4Zn square pyramids.