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Title: Materials Data on B4N2O11 by Materials Project

Abstract

(B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1182599
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; B4N2O11; B-N-O
OSTI Identifier:
1707433
DOI:
https://doi.org/10.17188/1707433

Citation Formats

The Materials Project. Materials Data on B4N2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707433.
The Materials Project. Materials Data on B4N2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1707433
The Materials Project. 2020. "Materials Data on B4N2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1707433. https://www.osti.gov/servlets/purl/1707433. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707433,
title = {Materials Data on B4N2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.},
doi = {10.17188/1707433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}