Materials Data on Ba3GaAs3 by Materials Project

Abstract

Ba3GaAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with five equivalent BaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight BaAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ba–As bond distances ranging from 3.38–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with five equivalent BaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight BaAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ba–As bond distances ranging from 3.37–3.67 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.33–3.56 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight BaAs6 octahedra, an edgeedge with one GaAs4 tetrahedra, and faces with two BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Ga–As bond distances ranging from 2.56–2.59 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom.