skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sc3(ReSi2)2 by Materials Project

Abstract

Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry tomore » six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.« less

Publication Date:
Other Number(s):
mp-31027
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc3(ReSi2)2; Re-Sc-Si
OSTI Identifier:
1205358
DOI:
10.17188/1205358

Citation Formats

The Materials Project. Materials Data on Sc3(ReSi2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205358.
The Materials Project. Materials Data on Sc3(ReSi2)2 by Materials Project. United States. doi:10.17188/1205358.
The Materials Project. 2020. "Materials Data on Sc3(ReSi2)2 by Materials Project". United States. doi:10.17188/1205358. https://www.osti.gov/servlets/purl/1205358. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1205358,
title = {Materials Data on Sc3(ReSi2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.},
doi = {10.17188/1205358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: