Materials Data on Ba(LuTe2)2 by Materials Project

Abstract

Ba(LuTe2)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 3.55–3.73 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.02–3.11 Å. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.00–3.09 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 Lu3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 trigonal bipyramids.