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Title: Materials Data on RbB6H8O7 by Materials Project

Abstract

RbB5H7O6HBO1 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5H7O6 sheets oriented in the (0, 0, 1) direction. In each RbB5H7O6 sheet, Rb is bonded in a 12-coordinate geometry to three H and nine O atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.32 Å. There are five 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 1.44 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 1.45 Å. In the fourth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fifth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are seven inequivalent Hmore » sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to two equivalent Rb and one O atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Rb and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707349
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; RbB6H8O7; B-H-O-Rb
OSTI Identifier:
1286388
DOI:
10.17188/1286388

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbB6H8O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286388.
Persson, Kristin, & Project, Materials. Materials Data on RbB6H8O7 by Materials Project. United States. doi:10.17188/1286388.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbB6H8O7 by Materials Project". United States. doi:10.17188/1286388. https://www.osti.gov/servlets/purl/1286388. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286388,
title = {Materials Data on RbB6H8O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbB5H7O6HBO1 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5H7O6 sheets oriented in the (0, 0, 1) direction. In each RbB5H7O6 sheet, Rb is bonded in a 12-coordinate geometry to three H and nine O atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.32 Å. There are five 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 1.44 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 1.45 Å. In the fourth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fifth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are seven 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to two equivalent Rb and one O atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Rb and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom.},
doi = {10.17188/1286388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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