Materials Data on Ba4Ge2Te5Se3 by Materials Project

Abstract

Ba4Ge2Te5Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.38–3.45 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.34–3.47 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to two Te2- and two Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to three Te2- and one Se2- atom to form GeTe3Se tetrahedra that share a cornercorner with one SeBa4GeTe square pyramid. There are one shorter (2.60 Å) and two longer (2.61 Å) Ge–Te bond lengths. The Ge–Se bond length is 2.39 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 Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and two Se2- atoms. Both Te–Se bond lengths are 4.23 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Se2- atom. The Te–Se bond length is 3.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+, one Ge4+, and one Te2- atom to form distorted SeBa4GeTe square pyramids that share a cornercorner with one GeTe3Se tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom.