Materials Data on Ba2YGaTe5 by Materials Project

Abstract

Ba2YGaTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.86 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 3.47–4.03 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 3.02–3.27 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.76 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one Ga3+ atom to form distorted TeBa3Y2Ga octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2Ga octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4Ga square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted TeBa4Ga square pyramids that share corners with four equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2Ga octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Ga3+ atoms.