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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCu6Te6S by Materials Project

BaCu6Te6S crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Te1- atoms to form BaTe12 cuboctahedra that share corners with eighteen CuTe3S tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3S tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.74–3.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, an edgeedge with one CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, edges with two equivalent CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3S tetrahedra, edges with three CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.65 Å. The Cu–S bond length is 2.42 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Cu1+, and one Te1- atom. The Te–Te bond length is 2.83 Å. In the second Te1- site, Te1- is bonded in a 7-coordinate geometry to two equivalent Ba2+, four Cu1+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu11(Te4S)2 by Materials Project

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.

36 MATERIALS SCIENCE↗