Materials Data on TlGaBr4 by Materials Project

Abstract

TlGaBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.51–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.40–3.71 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, 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. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.36–2.39 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Tl1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Ga3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom.