Materials Data on Ba(YTe2)2 by Materials Project

Abstract

BaY2Te4 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 3.57–3.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–Te bond distances ranging from 3.07–3.13 Å. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–Te bond distances ranging from 3.07–3.15 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y3 square pyramids.