Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project

Abstract

GaCl4Ga2Sb7(S4Cl5)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Ga2Sb7(S4Cl5)2 clusters and two GaCl4 clusters. In each Ga2Sb7(S4Cl5)2 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.23 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.24 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.65–3.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. There are one shorter (2.40 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.57 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. There are one shorter (2.42 Å) and one longer (3.28 Å) Sb–Cl bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.