Materials Data on Ba2SiTe4 by Materials Project

Abstract

Ba2SiTe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–4.01 Å. Si4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Si–Te bond distances ranging from 2.52–2.54 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing TeBa4Si square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.