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Title: Materials Data on Sm5(SiB4)2 by Materials Project

Abstract

Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry tomore » eight Sm+2.80+ and one Si4- atom. The Si–Si bond length is 2.35 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1208836
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; Sm5(SiB4)2; B-Si-Sm
OSTI Identifier:
1719672
DOI:
https://doi.org/10.17188/1719672

Citation Formats

The Materials Project. Materials Data on Sm5(SiB4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719672.
The Materials Project. Materials Data on Sm5(SiB4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719672
The Materials Project. 2020. "Materials Data on Sm5(SiB4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719672. https://www.osti.gov/servlets/purl/1719672. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1719672,
title = {Materials Data on Sm5(SiB4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry to eight Sm+2.80+ and one Si4- atom. The Si–Si bond length is 2.35 Å.},
doi = {10.17188/1719672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}