U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsB5(H2O3)4 by Materials Project
Abstract
CsB5(H2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four CsB5(H2O3)4 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.32 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-23742
- 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; CsB5(H2O3)4; B-Cs-H-O
- OSTI Identifier:
- 1199701
- DOI:
- https://doi.org/10.17188/1199701
Citation Formats
The Materials Project. Materials Data on CsB5(H2O3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199701.
The Materials Project. Materials Data on CsB5(H2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1199701
The Materials Project. 2020.
"Materials Data on CsB5(H2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1199701. https://www.osti.gov/servlets/purl/1199701. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199701,
title = {Materials Data on CsB5(H2O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsB5(H2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four CsB5(H2O3)4 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.32 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.},
doi = {10.17188/1199701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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