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Title: Materials Data on FeBN3O3F4 by Materials Project

Abstract

FeBN3O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeBN3O3F4 clusters. Fe2+ is bonded to three N+1.67+ and one F1- atom to form FeN3F tetrahedra that share a cornercorner with one BF4 tetrahedra. There is two shorter (1.67 Å) and one longer (1.68 Å) Fe–N bond length. The Fe–F bond length is 2.01 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share a cornercorner with one FeN3F tetrahedra. There are a spread of B–F bond distances ranging from 1.38–1.51 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the third N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In themore » second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.« less

Publication Date:
Other Number(s):
mp-631397
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; FeBN3O3F4; B-F-Fe-N-O
OSTI Identifier:
1279123
DOI:
10.17188/1279123

Citation Formats

The Materials Project. Materials Data on FeBN3O3F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279123.
The Materials Project. Materials Data on FeBN3O3F4 by Materials Project. United States. doi:10.17188/1279123.
The Materials Project. 2020. "Materials Data on FeBN3O3F4 by Materials Project". United States. doi:10.17188/1279123. https://www.osti.gov/servlets/purl/1279123. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279123,
title = {Materials Data on FeBN3O3F4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeBN3O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeBN3O3F4 clusters. Fe2+ is bonded to three N+1.67+ and one F1- atom to form FeN3F tetrahedra that share a cornercorner with one BF4 tetrahedra. There is two shorter (1.67 Å) and one longer (1.68 Å) Fe–N bond length. The Fe–F bond length is 2.01 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share a cornercorner with one FeN3F tetrahedra. There are a spread of B–F bond distances ranging from 1.38–1.51 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the third N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1279123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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