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Title: Materials Data on K2B10H9O by Materials Project

Abstract

K2B4H4OB5H4BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, two B5H4 clusters, and two K2B4H4O clusters. In each B5H4 cluster, there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.74 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.65 Å. There are four inequivalent H sites.more » In the first H site, H is bonded in a distorted single-bond geometry to one B atom. In the second H site, H is bonded in a distorted single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In each K2B4H4O cluster, there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.66 Å. In the second K site, K is bonded in a 1-coordinate geometry to five H and one O atom. There are a spread of K–H bond distances ranging from 2.67–2.96 Å. The K–O bond length is 2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. O is bonded in a bent 120 degrees geometry to two K atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-705892
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; K2B10H9O; B-H-K-O
OSTI Identifier:
1286098
DOI:
https://doi.org/10.17188/1286098

Citation Formats

The Materials Project. Materials Data on K2B10H9O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286098.
The Materials Project. Materials Data on K2B10H9O by Materials Project. United States. doi:https://doi.org/10.17188/1286098
The Materials Project. 2020. "Materials Data on K2B10H9O by Materials Project". United States. doi:https://doi.org/10.17188/1286098. https://www.osti.gov/servlets/purl/1286098. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286098,
title = {Materials Data on K2B10H9O by Materials Project},
author = {The Materials Project},
abstractNote = {K2B4H4OB5H4BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, two B5H4 clusters, and two K2B4H4O clusters. In each B5H4 cluster, there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.74 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one B atom. In the second H site, H is bonded in a distorted single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In each K2B4H4O cluster, there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.66 Å. In the second K site, K is bonded in a 1-coordinate geometry to five H and one O atom. There are a spread of K–H bond distances ranging from 2.67–2.96 Å. The K–O bond length is 2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. O is bonded in a bent 120 degrees geometry to two K atoms.},
doi = {10.17188/1286098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}