Materials Data on KGaH9C3F by Materials Project

Abstract

KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with three equivalent FK3Ga trigonal pyramids.