DOI: 10.17188/1283198
title: Materials Data on Ba11(Ta3S13)2 by Materials Project

description: Ba11(Ta3S13)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 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.58 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three TaS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six TaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–S bond distances ranging from 3.36–3.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.47 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.53 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three TaS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six TaS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–S bond distances ranging from 3.33–3.62 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.61 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three TaS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six TaS6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–S bond distances ranging from 3.38–3.69 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.03–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.33 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three TaS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six TaS6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–S bond distances ranging from 3.42–3.67 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.56 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.70 Å. In the second Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.39–2.49 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.81 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.70 Å. In the fifth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.42–2.47 Å. In the sixth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.32–2.65 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ta5+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ta5+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ta5+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Ba2+ atoms.