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Title: Materials Data on AgBHC12(NF2)9 by Materials Project

Abstract

AgBC8H(N3F2)3(CF3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two AgBC8H(N3F2)3 ribbons oriented in the (0, 1, 0) direction. In each AgBC8H(N3F2)3 ribbon, Ag1+ is bonded in a 6-coordinate geometry to four N3- and two F1- atoms. There are a spread of Ag–N bond distances ranging from 2.42–2.57 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ag–F bond lengths. B3+ is bonded in a tetrahedral geometry to three N3- and one H1+ atom. There is two shorter (1.56 Å) and one longer (1.58 Å) B–N bond length. The B–H bond length is 1.19 Å. There are eight inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å)more » and one longer (1.36 Å) C–N bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and two C+3.33+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the fifth N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the seventh N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, one C+3.33+, and one N3- atom. H1+ is bonded in a single-bond geometry to one B3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215142
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; AgBHC12(NF2)9; Ag-B-C-F-H-N
OSTI Identifier:
1747873
DOI:
https://doi.org/10.17188/1747873

Citation Formats

The Materials Project. Materials Data on AgBHC12(NF2)9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1747873.
The Materials Project. Materials Data on AgBHC12(NF2)9 by Materials Project. United States. doi:https://doi.org/10.17188/1747873
The Materials Project. 2019. "Materials Data on AgBHC12(NF2)9 by Materials Project". United States. doi:https://doi.org/10.17188/1747873. https://www.osti.gov/servlets/purl/1747873. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1747873,
title = {Materials Data on AgBHC12(NF2)9 by Materials Project},
author = {The Materials Project},
abstractNote = {AgBC8H(N3F2)3(CF3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of sixteen fluoroform molecules and two AgBC8H(N3F2)3 ribbons oriented in the (0, 1, 0) direction. In each AgBC8H(N3F2)3 ribbon, Ag1+ is bonded in a 6-coordinate geometry to four N3- and two F1- atoms. There are a spread of Ag–N bond distances ranging from 2.42–2.57 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ag–F bond lengths. B3+ is bonded in a tetrahedral geometry to three N3- and one H1+ atom. There is two shorter (1.56 Å) and one longer (1.58 Å) B–N bond length. The B–H bond length is 1.19 Å. There are eight inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and two C+3.33+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the fifth N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one Ag1+, one C+3.33+, and one N3- atom. In the seventh N3- site, N3- is bonded in a water-like geometry to two C+3.33+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to one B3+, one C+3.33+, and one N3- atom. The N–N bond length is 1.36 Å. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, one C+3.33+, and one N3- atom. H1+ is bonded in a single-bond geometry to one B3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one C+3.33+ atom.},
doi = {10.17188/1747873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}