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Title: Materials Data on Sc5(Re2Si3)4 by Materials Project

Abstract

Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+more » is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28385
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc5(Re2Si3)4; Re-Sc-Si
OSTI Identifier:
1202507
DOI:
https://doi.org/10.17188/1202507

Citation Formats

The Materials Project. Materials Data on Sc5(Re2Si3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202507.
The Materials Project. Materials Data on Sc5(Re2Si3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1202507
The Materials Project. 2020. "Materials Data on Sc5(Re2Si3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1202507. https://www.osti.gov/servlets/purl/1202507. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202507,
title = {Materials Data on Sc5(Re2Si3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.},
doi = {10.17188/1202507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}