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Title: Materials Data on Ag3SI by Materials Project

Abstract

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–2.97 Å. There are one shorter (2.56 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (3.05 Å) and one longer (3.81 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one S2-, and two equivalent I1- atoms. The Ag–S bond length is 2.66 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form distorted corner-sharing AgS2I2 tetrahedra. There are one shorter (2.70 Å) and one longer (2.74 Å) Ag–S bond lengths. There are one shorter (2.86 Å) and one longer (2.87 Å) Ag–I bond lengths. In the fourth Ag1+ site, Ag1+ is bonded inmore » a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ag–S bond lengths. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676121
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; Ag3SI; Ag-I-S
OSTI Identifier:
1282945
DOI:
https://doi.org/10.17188/1282945

Citation Formats

The Materials Project. Materials Data on Ag3SI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282945.
The Materials Project. Materials Data on Ag3SI by Materials Project. United States. doi:https://doi.org/10.17188/1282945
The Materials Project. 2020. "Materials Data on Ag3SI by Materials Project". United States. doi:https://doi.org/10.17188/1282945. https://www.osti.gov/servlets/purl/1282945. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282945,
title = {Materials Data on Ag3SI by Materials Project},
author = {The Materials Project},
abstractNote = {Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–2.97 Å. There are one shorter (2.56 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (3.05 Å) and one longer (3.81 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one S2-, and two equivalent I1- atoms. The Ag–S bond length is 2.66 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form distorted corner-sharing AgS2I2 tetrahedra. There are one shorter (2.70 Å) and one longer (2.74 Å) Ag–S bond lengths. There are one shorter (2.86 Å) and one longer (2.87 Å) Ag–I bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ag–S bond lengths. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.},
doi = {10.17188/1282945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}