Materials Data on YCo5Si3 by Materials Project
YCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.90–2.95 Å. 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 YSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. 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 YSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.43 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 2.25–2.39 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 YSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.33 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Y3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.80+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1699535
- Report Number(s):
- mp-1208075
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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