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Title: Materials Data on Ag2As3S6N by Materials Project

Abstract

Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the firstmore » S2- site, S2- is bonded in a distorted L-shaped geometry to one Ag1+, two As+4.33+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two As+4.33+, and one N3- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+4.33+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As+4.33+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom.« less

Publication Date:
Other Number(s):
mp-1202196
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; Ag2As3S6N; Ag-As-N-S
OSTI Identifier:
1746972
DOI:
https://doi.org/10.17188/1746972

Citation Formats

The Materials Project. Materials Data on Ag2As3S6N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746972.
The Materials Project. Materials Data on Ag2As3S6N by Materials Project. United States. doi:https://doi.org/10.17188/1746972
The Materials Project. 2020. "Materials Data on Ag2As3S6N by Materials Project". United States. doi:https://doi.org/10.17188/1746972. https://www.osti.gov/servlets/purl/1746972. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746972,
title = {Materials Data on Ag2As3S6N by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ag1+, two As+4.33+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two As+4.33+, and one N3- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+4.33+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As+4.33+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom.},
doi = {10.17188/1746972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}