Materials Data on Ba(GdTe2)2 by Materials Project

Abstract

Ba(GdTe2)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 3.58–3.77 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.17 Å. In the second Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.16 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 trigonal bipyramids.