Materials Data on Ba3WN4 by Materials Project
Ba3WN4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.76 Å) and three longer (3.33 Å) Ba–N bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.30 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.31 Å. In the tenth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.85 Å) and three longer (3.11 Å) Ba–N bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.89 Å) and three longer (3.02 Å) Ba–N bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of W–N bond distances ranging from 1.88–1.91 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom.
- 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:
- 1283553
- Report Number(s):
- mp-680210
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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