Materials Data on KGa2Cl7 by Materials Project

Abstract

KGa2Cl7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.33–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.34 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Ga3+ atom.