Materials Data on Ba2Ge2Te5 by Materials Project

Abstract

Ba2Ge2Te5 crystallizes in the orthorhombic Pna2_1 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 3.54–3.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–4.05 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.64–2.67 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.65 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom.