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

Title: Materials Data on KB6(HO)6 by Materials Project

Abstract

KB6(H2O3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one KB6(H2O3)2 framework. In the KB6(H2O3)2 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one O atom. The B–B bond length is 1.63 Å. The B–O bond length is 1.24 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two equivalent B and one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a bent 120 degrees geometry to one B and two O atoms. There ismore » one shorter (1.35 Å) and one longer (1.45 Å) B–O bond length. In the sixth B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.55 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one B atom. 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 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one H atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one B, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-867237
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; KB6(HO)6; B-H-K-O
OSTI Identifier:
1311901
DOI:
https://doi.org/10.17188/1311901

Citation Formats

The Materials Project. Materials Data on KB6(HO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311901.
The Materials Project. Materials Data on KB6(HO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1311901
The Materials Project. 2020. "Materials Data on KB6(HO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1311901. https://www.osti.gov/servlets/purl/1311901. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311901,
title = {Materials Data on KB6(HO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {KB6(H2O3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one KB6(H2O3)2 framework. In the KB6(H2O3)2 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one O atom. The B–B bond length is 1.63 Å. The B–O bond length is 1.24 Å. In the second B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two equivalent B and one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a bent 120 degrees geometry to one B and two O atoms. There is one shorter (1.35 Å) and one longer (1.45 Å) B–O bond length. In the sixth B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.55 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one B atom. 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 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one H atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one B, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom.},
doi = {10.17188/1311901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}