U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LuCo5Si3 by Materials Project
Abstract
LuCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Lu3+ is bonded to six Si4- atoms to form distorted LuSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent LuSi6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.91 Å) Lu–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.30–2.32 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.31 Å. In the third Co+1.80+ site, Co+1.80+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) andmore »
- Publication Date:
- Other Number(s):
- mp-1211507
- 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; Co-Lu-Si; LuCo5Si3; crystal structure
- OSTI Identifier:
- 1699710
- DOI:
- https://doi.org/10.17188/1699710
Citation Formats
Materials Data on LuCo5Si3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1699710.
Materials Data on LuCo5Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1699710
2019.
"Materials Data on LuCo5Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1699710. https://www.osti.gov/servlets/purl/1699710. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1699710,
title = {Materials Data on LuCo5Si3 by Materials Project},
abstractNote = {LuCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Lu3+ is bonded to six Si4- atoms to form distorted LuSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent LuSi6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.91 Å) Lu–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.30–2.32 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.31 Å. In the third Co+1.80+ site, Co+1.80+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.38 Å. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.31 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Lu3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.80+ atoms.},
doi = {10.17188/1699710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}