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Title: Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project

Abstract

Cs3Sb2N3(O3F2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to seven O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.69 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent O2- and six F1- atoms to form distorted edge-sharing CsO2F6 hexagonal bipyramids. Both Cs–O bond lengths are 3.29 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.25 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. All Sb–F bond lengths are 1.99 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622000
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; Cs3Sb2N3(O3F2)3; Cs-F-N-O-Sb
OSTI Identifier:
1278080
DOI:
10.17188/1278080

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278080.
Persson, Kristin, & Project, Materials. Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project. United States. doi:10.17188/1278080.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project". United States. doi:10.17188/1278080. https://www.osti.gov/servlets/purl/1278080. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278080,
title = {Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3Sb2N3(O3F2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to seven O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.69 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent O2- and six F1- atoms to form distorted edge-sharing CsO2F6 hexagonal bipyramids. Both Cs–O bond lengths are 3.29 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.25 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. All Sb–F bond lengths are 1.99 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom.},
doi = {10.17188/1278080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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