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Title: Materials Data on CdAs2S18N12(OF2)6 by Materials Project

Abstract

CdS18(N2O)6(AsF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one CdS18(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the CdS18(N2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Cd–O bond lengths. There are six inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120more » degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the sixth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.50 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-557010
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; CdAs2S18N12(OF2)6; As-Cd-F-N-O-S
OSTI Identifier:
1269650
DOI:
10.17188/1269650

Citation Formats

The Materials Project. Materials Data on CdAs2S18N12(OF2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269650.
The Materials Project. Materials Data on CdAs2S18N12(OF2)6 by Materials Project. United States. doi:10.17188/1269650.
The Materials Project. 2020. "Materials Data on CdAs2S18N12(OF2)6 by Materials Project". United States. doi:10.17188/1269650. https://www.osti.gov/servlets/purl/1269650. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269650,
title = {Materials Data on CdAs2S18N12(OF2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CdS18(N2O)6(AsF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and one CdS18(N2O)6 cluster. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the CdS18(N2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Cd–O bond lengths. There are six inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. In the sixth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.50 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S2- atom.},
doi = {10.17188/1269650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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