Materials Data on Ba2GaBiTe5 by Materials Project

Abstract

Ba2GaBiTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.63–3.85 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent BiTe6 octahedra and an edgeedge with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ga–Te bond distances ranging from 2.59–2.69 Å. Bi3+ is bonded to six Te2- atoms to form distorted BiTe6 octahedra that share corners with three equivalent GaTe4 tetrahedra, edges with two equivalent BiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Bi–Te bond distances ranging from 2.95–3.52 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing TeBa4Bi square pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Bi3+ atom.