Materials Data on Ba(ErTe2)2 by Materials Project

Abstract

Ba(ErTe2)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 3.56–3.74 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.13 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.11 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Er3+ atoms.