U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr3As2 by Materials Project
Abstract
Zr3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–3.16 Å. In the second Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.79 Å. In the third Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.84 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Zr2+ atoms. In the second As3- site, As3- is bonded to seven Zr2+ atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-972228
- 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-Zr; Zr3As2; crystal structure
- OSTI Identifier:
- 1313785
- DOI:
- https://doi.org/10.17188/1313785
Citation Formats
Materials Data on Zr3As2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313785.
Materials Data on Zr3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1313785
2020.
"Materials Data on Zr3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1313785. https://www.osti.gov/servlets/purl/1313785. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1313785,
title = {Materials Data on Zr3As2 by Materials Project},
abstractNote = {Zr3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–3.16 Å. In the second Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.79 Å. In the third Zr2+ site, Zr2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.84 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Zr2+ atoms. In the second As3- site, As3- is bonded to seven Zr2+ atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids.},
doi = {10.17188/1313785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}