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Title: Materials Data on Sc3Re2Si3 by Materials Project

Abstract

Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.91 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, a cornercorner with one ReSi4 tetrahedra, edges with three equivalent ScSi6 pentagonal pyramids, an edgeedge with one ReSi4 tetrahedra, and a faceface with one ReSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.95 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–3.33 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Si4- atoms to form distorted ReSi4 tetrahedra that share a cornercorner with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi6 pentagonal pyramid, edges with two equivalent ReSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Re–Si bondmore » distances ranging from 2.40–2.46 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc2+ and four Re3+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Sc2+ and two equivalent Re3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542607
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; Sc3Re2Si3; Re-Sc-Si
OSTI Identifier:
1266596
DOI:
10.17188/1266596

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc3Re2Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266596.
Persson, Kristin, & Project, Materials. Materials Data on Sc3Re2Si3 by Materials Project. United States. doi:10.17188/1266596.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc3Re2Si3 by Materials Project". United States. doi:10.17188/1266596. https://www.osti.gov/servlets/purl/1266596. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266596,
title = {Materials Data on Sc3Re2Si3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.91 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, a cornercorner with one ReSi4 tetrahedra, edges with three equivalent ScSi6 pentagonal pyramids, an edgeedge with one ReSi4 tetrahedra, and a faceface with one ReSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.95 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–3.33 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Si4- atoms to form distorted ReSi4 tetrahedra that share a cornercorner with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi6 pentagonal pyramid, edges with two equivalent ReSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Re–Si bond distances ranging from 2.40–2.46 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc2+ and four Re3+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Sc2+ and two equivalent Re3+ atoms.},
doi = {10.17188/1266596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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