Materials Data on NbSiRu by Materials Project
NbRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with six RuSi4 tetrahedra, corners with five equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.59–2.68 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with five equivalent NbSi5 square pyramids, corners with six RuSi4 tetrahedra, edges with two equivalent NbSi5 square pyramids, edges with six RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two equivalent RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are two shorter (2.47 Å) and two longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with two equivalent NbSi5 square pyramids, corners with ten RuSi4 tetrahedra, corners with two equivalent NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 square pyramids, edges with two RuSi4 tetrahedra, and edges with two equivalent NbSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Ru2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nb2+ and three Ru2+ 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:
- 1694703
- Report Number(s):
- mp-1188541
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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