DOI: 10.17188/1272079
title: Materials Data on Ba8Sb6S17 by Materials Project

description: Ba8Sb6S17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first 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 3.20–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.25 Å. In the third 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 3.19–3.60 Å. In the fourth 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 3.20–3.48 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.67 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 3.40–3.57 Å. In the seventh 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 3.14–3.64 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 3.36–3.78 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.69 Å. In the tenth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.34 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.47 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.31 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.48 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.24 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–3.32 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.51 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Ba2+ and one Sb3+ atom to form distorted face-sharing SBa4Sb square pyramids. In the sixth S2- site, S2- is bonded to five Ba2+ and one Sb3+ atom to form distorted SBa5Sb octahedra that share a cornercorner with one SBa5Sb octahedra, corners with two equivalent SBa3Sb2 square pyramids, and a faceface with one SBa4Sb square pyramid. The corner-sharing octahedral tilt angles are 7°. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the fifteenth S2- site, S2- is bonded to three Ba2+ and two Sb3+ atoms to form distorted SBa3Sb2 square pyramids that share corners with two equivalent SBa5Sb octahedra and a cornercorner with one SBa3Sb2 square pyramid. The corner-sharing octahedra tilt angles range from 34–40°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom.