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

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. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to 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 Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.

Publication Date:
Other Number(s):
mp-1191955
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; CsB3H8; B-Cs-H
OSTI Identifier:
1685440
DOI:
https://doi.org/10.17188/1685440

Citation Formats

The Materials Project. Materials Data on CsB3H8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685440.
The Materials Project. Materials Data on CsB3H8 by Materials Project. United States. doi:https://doi.org/10.17188/1685440
The Materials Project. 2019. "Materials Data on CsB3H8 by Materials Project". United States. doi:https://doi.org/10.17188/1685440. https://www.osti.gov/servlets/purl/1685440. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685440,
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. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to 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 Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.},
doi = {10.17188/1685440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}