Materials Data on Ba11(Nb3S14)2 by Materials Project
Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.44–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–S bond distances ranging from 3.36–3.70 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.39–3.72 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.61 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.53 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ba–S bond distances ranging from 3.32–3.61 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.83 Å. In the second Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.56 Å. In the third Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.75 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.78 Å. In the fifth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.54 Å. In the sixth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.77 Å. There are twenty-eight inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the sixth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the ninth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the thirteenth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the nineteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twentieth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-first S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-second S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the twenty-fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to five Ba2+ and one S+1.86- atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom.