Materials Data on Sc3Si4Ni11 by Materials Project
Sc3Ni11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Si atoms. There are a spread of Sc–Ni bond distances ranging from 2.73–2.92 Å. There are one shorter (2.72 Å) and four longer (2.96 Å) Sc–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.62 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Si atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.24 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Si atoms. All Ni–Si bond lengths are 2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing SiSc4Ni8 cuboctahedra.
- 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:
- 1202074
- Report Number(s):
- mp-27918
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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