U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrCu6 by Materials Project
Abstract
PrCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.89–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–3.06 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.69 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.25 Å. In the fourth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.62 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalentmore »
- Publication Date:
- Other Number(s):
- mp-567201
- 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; Cu-Pr; PrCu6; crystal structure
- OSTI Identifier:
- 1273753
- DOI:
- https://doi.org/10.17188/1273753
Citation Formats
Materials Data on PrCu6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273753.
Materials Data on PrCu6 by Materials Project. United States. doi:https://doi.org/10.17188/1273753
2020.
"Materials Data on PrCu6 by Materials Project". United States. doi:https://doi.org/10.17188/1273753. https://www.osti.gov/servlets/purl/1273753. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1273753,
title = {Materials Data on PrCu6 by Materials Project},
abstractNote = {PrCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.89–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–3.06 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.69 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.25 Å. In the fourth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.62 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are one shorter (2.56 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuPr3Cu9 cuboctahedra.},
doi = {10.17188/1273753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}