U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sc3As2 by Materials Project
Abstract
Sc3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.77–2.82 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.83 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.75–3.24 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form a mixture of distorted edge and corner-sharing AsSc7 pentagonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-22575
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Sc; Sc3As2; crystal structure
- OSTI Identifier:
- 1198798
- DOI:
- https://doi.org/10.17188/1198798
Citation Formats
Materials Data on Sc3As2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1198798.
Materials Data on Sc3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1198798
2020.
"Materials Data on Sc3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1198798. https://www.osti.gov/servlets/purl/1198798. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1198798,
title = {Materials Data on Sc3As2 by Materials Project},
abstractNote = {Sc3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.77–2.82 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.83 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.75–3.24 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form a mixture of distorted edge and corner-sharing AsSc7 pentagonal bipyramids.},
doi = {10.17188/1198798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}