U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrCr2 by Materials Project
Abstract
ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-570608
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ZrCr2; Cr-Zr
- OSTI Identifier:
- 1275813
- DOI:
- https://doi.org/10.17188/1275813
Citation Formats
The Materials Project. Materials Data on ZrCr2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275813.
The Materials Project. Materials Data on ZrCr2 by Materials Project. United States. doi:https://doi.org/10.17188/1275813
The Materials Project. 2020.
"Materials Data on ZrCr2 by Materials Project". United States. doi:https://doi.org/10.17188/1275813. https://www.osti.gov/servlets/purl/1275813. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1275813,
title = {Materials Data on ZrCr2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.},
doi = {10.17188/1275813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}