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Title: Materials Data on CsB3H8 by Materials Project

Abstract

CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Cs–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.47 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site,more » H1+ is bonded in a single-bond geometry to one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28582
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; CsB3H8; B-Cs-H
OSTI Identifier:
1202681
DOI:
https://doi.org/10.17188/1202681

Citation Formats

The Materials Project. Materials Data on CsB3H8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202681.
The Materials Project. Materials Data on CsB3H8 by Materials Project. United States. doi:https://doi.org/10.17188/1202681
The Materials Project. 2020. "Materials Data on CsB3H8 by Materials Project". United States. doi:https://doi.org/10.17188/1202681. https://www.osti.gov/servlets/purl/1202681. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1202681,
title = {Materials Data on CsB3H8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Cs–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.47 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.},
doi = {10.17188/1202681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}