Materials Data on Ba(DyTe2)2 by Materials Project

Abstract

Ba(DyTe2)2 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 3.56–3.75 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.14 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.13 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.