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Title: Materials Data on SiB3 by Materials Project

Abstract

SiB3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.75–1.80 Å. The B–Si bond length is 1.98 Å. In the second B site, B is bonded in a 1-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. The B–Si bond length is 2.04 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.93 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. The B–Si bond length is 2.01 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent B and three Si atoms. There are one shorter (2.34 Å) and two longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted bentmore » 120 degrees geometry to two B and two equivalent Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-569128
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; SiB3; B-Si
OSTI Identifier:
1272893
DOI:
https://doi.org/10.17188/1272893

Citation Formats

The Materials Project. Materials Data on SiB3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272893.
The Materials Project. Materials Data on SiB3 by Materials Project. United States. doi:https://doi.org/10.17188/1272893
The Materials Project. 2020. "Materials Data on SiB3 by Materials Project". United States. doi:https://doi.org/10.17188/1272893. https://www.osti.gov/servlets/purl/1272893. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1272893,
title = {Materials Data on SiB3 by Materials Project},
author = {The Materials Project},
abstractNote = {SiB3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.75–1.80 Å. The B–Si bond length is 1.98 Å. In the second B site, B is bonded in a 1-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. The B–Si bond length is 2.04 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.93 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. The B–Si bond length is 2.01 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent B and three Si atoms. There are one shorter (2.34 Å) and two longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to two B and two equivalent Si atoms.},
doi = {10.17188/1272893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}