Materials Data on Ba(ScTe2)2 by Materials Project

Abstract

BaSc2Te4 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 3.52–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.91–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.93–3.03 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sc3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 square pyramids.