Materials Data on Sc2Cr4Si5 by Materials Project
Sc2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sc2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, corner, and face-sharing ScSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.62–2.77 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.45 Å. There are two shorter (2.45 Å) and four longer (2.55 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.76 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Sc2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Cr2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Sc2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.71 Å) Si–Si bond lengths.
- 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:
- 1192454
- Report Number(s):
- mp-17334
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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