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Title: Materials Data on KB3(H3O4)2 by Materials Project

Abstract

(KB3H5O7)2H2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one KB3H5O7 framework. In the KB3H5O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 3.08 Å. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.44 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) B–O bond length. There are five inequivalentmore » H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one H1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ 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 distorted single-bond geometry to one K1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707961
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; KB3(H3O4)2; B-H-K-O
OSTI Identifier:
1286527
DOI:
10.17188/1286527

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KB3(H3O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286527.
Persson, Kristin, & Project, Materials. Materials Data on KB3(H3O4)2 by Materials Project. United States. doi:10.17188/1286527.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KB3(H3O4)2 by Materials Project". United States. doi:10.17188/1286527. https://www.osti.gov/servlets/purl/1286527. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286527,
title = {Materials Data on KB3(H3O4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(KB3H5O7)2H2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one KB3H5O7 framework. In the KB3H5O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 3.08 Å. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.44 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) B–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one H1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ 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 distorted single-bond geometry to one K1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one B3+ atom.},
doi = {10.17188/1286527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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