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Materials Data on Sc3Si3Ir by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1729339· OSTI ID:1729339
Sc3IrSi3 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 2.70–2.96 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 IrSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent IrSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 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. Ir3+ is bonded to four Si4- atoms to form IrSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent IrSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.52 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 Ir3+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Ir3+, 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 Ir3+, 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:
1729339
Report Number(s):
mp-1194432
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ir-Sc-Si
Sc3Si3Ir
crystal structure