Materials Data on Ba4Cu11(Te4S)2 by Materials Project

Abstract

Ba4Cu11(Te4S)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.79 Å. Both Ba–S bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.82 Å. Both Ba–S bond lengths are 3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.85 Å. Both Ba–S bond lengths are 3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.84 Å. Both Ba–S bond lengths are 3.11 Å. There are eleven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.71–2.86 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.69–2.87 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.72 Å) Cu–Te bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–2.85 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are one shorter (2.63 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.40 Å. In the eighth Cu+1.09+ site, Cu+1.09+ is bonded to three Te2- and one S2- atom to form distorted corner-sharing CuTe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.80 Å) Cu–Te bond lengths. The Cu–S bond length is 2.48 Å. In the ninth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Cu–Te bond lengths. In the tenth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.63 Å. In the eleventh Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four Ba2+ and three Cu+1.09+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Ba2+ and four Cu+1.09+ atoms. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra. In the second S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra.