U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrPOs by Materials Project
Abstract
ZrOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.92 Å) and four longer (3.04 Å) Zr–Os bond lengths. There are one shorter (2.69 Å) and four longer (2.75 Å) Zr–P bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four P3- atoms to form a mixture of distorted corner, edge, and face-sharing OsZr6P4Os2 cuboctahedra. Both Os–Os bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.51 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.
- Publication Date:
- Other Number(s):
- mp-1095207
- 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; Os-P-Zr; ZrPOs; crystal structure
- OSTI Identifier:
- 1712120
- DOI:
- https://doi.org/10.17188/1712120
Citation Formats
Materials Data on ZrPOs by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1712120.
Materials Data on ZrPOs by Materials Project. United States. doi:https://doi.org/10.17188/1712120
2020.
"Materials Data on ZrPOs by Materials Project". United States. doi:https://doi.org/10.17188/1712120. https://www.osti.gov/servlets/purl/1712120. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1712120,
title = {Materials Data on ZrPOs by Materials Project},
abstractNote = {ZrOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.92 Å) and four longer (3.04 Å) Zr–Os bond lengths. There are one shorter (2.69 Å) and four longer (2.75 Å) Zr–P bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four P3- atoms to form a mixture of distorted corner, edge, and face-sharing OsZr6P4Os2 cuboctahedra. Both Os–Os bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.51 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.},
doi = {10.17188/1712120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}