Materials Data on Ba20As13 by Materials Project
Ba20As13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.94 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.70 Å. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.22–3.68 Å. In the fourth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.66 Å. In the fifth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 square pyramids. There are a spread of Ba–As bond distances ranging from 3.22–3.71 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.66 Å. In the seventh Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.26–3.74 Å. In the eighth Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.21–3.86 Å. In the ninth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.67 Å. In the tenth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.19–3.85 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the second As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the third As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Ba 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:
- 1284069
- Report Number(s):
- mp-685008
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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