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Title: Materials Data on K2B6H5NO2 by Materials Project

Abstract

K2B5NH4O2BH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two boranediylradical molecules and one K2B5NH4O2 sheet oriented in the (0, 0, 1) direction. In the K2B5NH4O2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four H1+ and four O2- atoms to form distorted edge-sharing KH4O4 hexagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.88 Å) K–H bond lengths. All K–O bond lengths are 2.94 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.50 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ 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 H1+ atom. The B–H bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to one Bmore » and two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722910
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; K2B6H5NO2; B-H-K-N-O
OSTI Identifier:
1287531
DOI:
10.17188/1287531

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2B6H5NO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287531.
Persson, Kristin, & Project, Materials. Materials Data on K2B6H5NO2 by Materials Project. United States. doi:10.17188/1287531.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2B6H5NO2 by Materials Project". United States. doi:10.17188/1287531. https://www.osti.gov/servlets/purl/1287531. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287531,
title = {Materials Data on K2B6H5NO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2B5NH4O2BH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two boranediylradical molecules and one K2B5NH4O2 sheet oriented in the (0, 0, 1) direction. In the K2B5NH4O2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four H1+ and four O2- atoms to form distorted edge-sharing KH4O4 hexagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.88 Å) K–H bond lengths. All K–O bond lengths are 2.94 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.50 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ 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 H1+ atom. The B–H bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to one B and two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom.},
doi = {10.17188/1287531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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