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Materials Data on Sc3Si3Rh by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1701670· OSTI ID:1701670
Sc3RhSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.94 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent RhSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RhSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.89 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.88 Å. Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent RhSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Rh–Si bond distances ranging from 2.39–2.55 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Rh3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Rh3+, and one Si4- atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1701670
Report Number(s):
mp-1193822
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Rh-Sc-Si
Sc3Si3Rh
crystal structure