Materials Data on Ba2SmGaTe5 by Materials Project

Abstract

Ba2SmGaTe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.52–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.93 Å. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share edges with two equivalent SmTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent SmTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing TeBa4Ga square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Sm3+, and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Sm3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Ga3+ atom.