Materials Data on KGaBr4 by Materials Project

Abstract

KGaBr4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.41–3.75 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom.