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Title: Materials Data on K(B7H6)3 by Materials Project

Abstract

K(B5H4)3(BH)6 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of twenty-four boranediylradical molecules and two K(B5H4)3 ribbons oriented in the (-1, 0, 1) direction. In each K(B5H4)3 ribbon, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent H+0.78+ atoms. Both K–H bond lengths are 3.05 Å. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent H+0.78+ atoms. Both K–H bond lengths are 2.93 Å. There are fifteen inequivalent B+0.71- sites. In the first B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.89 Å. In the second B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.89 Å. In the third B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.90 Å. In the fourth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bondmore » length is 1.18 Å. In the fifth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.18 Å. In the seventh B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.18 Å. In the eighth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the ninth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the tenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the twelfth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the thirteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the fourteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the fifteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. There are twelve inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a distorted single-bond geometry to one K1+ and one B+0.71- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one K1+ and one B+0.71- atom. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom.« less

Publication Date:
Other Number(s):
mp-1198890
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; K(B7H6)3; B-H-K
OSTI Identifier:
1651506
DOI:
https://doi.org/10.17188/1651506

Citation Formats

The Materials Project. Materials Data on K(B7H6)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651506.
The Materials Project. Materials Data on K(B7H6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1651506
The Materials Project. 2019. "Materials Data on K(B7H6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1651506. https://www.osti.gov/servlets/purl/1651506. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651506,
title = {Materials Data on K(B7H6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K(B5H4)3(BH)6 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of twenty-four boranediylradical molecules and two K(B5H4)3 ribbons oriented in the (-1, 0, 1) direction. In each K(B5H4)3 ribbon, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent H+0.78+ atoms. Both K–H bond lengths are 3.05 Å. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent H+0.78+ atoms. Both K–H bond lengths are 2.93 Å. There are fifteen inequivalent B+0.71- sites. In the first B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.89 Å. In the second B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.89 Å. In the third B+0.71- site, B+0.71- is bonded in a 8-coordinate geometry to eight B+0.71- atoms. There are a spread of B–B bond distances ranging from 1.79–1.90 Å. In the fourth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.18 Å. In the fifth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.18 Å. In the seventh B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.18 Å. In the eighth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the ninth B+0.71- site, B+0.71- is bonded in a single-bond geometry to two B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the tenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the twelfth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.19 Å. In the thirteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the fourteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. In the fifteenth B+0.71- site, B+0.71- is bonded in a single-bond geometry to one B+0.71- and one H+0.78+ atom. The B–H bond length is 1.20 Å. There are twelve inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a distorted single-bond geometry to one K1+ and one B+0.71- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one K1+ and one B+0.71- atom. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.71- atom.},
doi = {10.17188/1651506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}