Materials Data on Ga3Cl7 by Materials Project

Abstract

Ga3Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ga3Cl7 clusters. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Ga–Cl bond length is 3.02 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ga+2.33+ atoms.