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Title: Materials Data on CsB6H8O7 by Materials Project

Abstract

CsB3H5O4(HBO1)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydroxyboron(iv) molecules and four CsB3H5O4 clusters. In each CsB3H5O4 cluster, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.11 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.43 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Inmore » the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Cs, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the fourth O site, O is bonded in a water-like geometry to one Cs and two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707883
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; CsB6H8O7; B-Cs-H-O
OSTI Identifier:
1286499
DOI:
10.17188/1286499

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsB6H8O7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286499.
Persson, Kristin, & Project, Materials. Materials Data on CsB6H8O7 by Materials Project. United States. doi:10.17188/1286499.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CsB6H8O7 by Materials Project". United States. doi:10.17188/1286499. https://www.osti.gov/servlets/purl/1286499. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1286499,
title = {Materials Data on CsB6H8O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsB3H5O4(HBO1)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydroxyboron(iv) molecules and four CsB3H5O4 clusters. In each CsB3H5O4 cluster, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.11 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.43 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Cs, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the fourth O site, O is bonded in a water-like geometry to one Cs and two H atoms.},
doi = {10.17188/1286499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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