Materials Data on Ga12OF36 by Materials Project

Abstract

(GaF3)24O2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two water molecules and one GaF3 framework. In the GaF3 framework, there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. In the second Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. All Ga–F bond lengths are 1.92 Å. In the third Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. All Ga–F bond lengths are 1.92 Å. In the fourth Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. There are fourteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the seventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the tenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms.