skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsBC3NO2F9 by Materials Project

Abstract

CsBC3NO2F9 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four O2- and nine F1- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are a spread of Cs–F bond distances ranging from 3.19–3.60 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. N3- is bonded in a trigonal planar geometry to one B3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559063
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; CsBC3NO2F9; B-C-Cs-F-N-O
OSTI Identifier:
1270652
DOI:
10.17188/1270652

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsBC3NO2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270652.
Persson, Kristin, & Project, Materials. Materials Data on CsBC3NO2F9 by Materials Project. United States. doi:10.17188/1270652.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsBC3NO2F9 by Materials Project". United States. doi:10.17188/1270652. https://www.osti.gov/servlets/purl/1270652. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1270652,
title = {Materials Data on CsBC3NO2F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsBC3NO2F9 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four O2- and nine F1- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are a spread of Cs–F bond distances ranging from 3.19–3.60 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. N3- is bonded in a trigonal planar geometry to one B3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom.},
doi = {10.17188/1270652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: