Materials Data on BaAg8S5 by Materials Project
BaAg8S5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 3.19–3.53 Å. In the second 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 3.23–3.46 Å. There are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.24 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.15 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.49 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to one Ba2+ and seven Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to two Ba2+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Ag1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1204161
- Report Number(s):
- mp-29682
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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