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Title: Materials Data on AgH4CSN2Cl by Materials Project

Abstract

AgCN2H4SCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgCN2H4SCl sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.07 Å. There are one shorter (2.56 Å) and one longer (3.37 Å) Ag–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore » N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded to three equivalent Ag1+ and one C4+ atom to form distorted corner-sharing SAg3C tetrahedra. Cl1- is bonded in a single-bond geometry to two equivalent Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201812
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; AgH4CSN2Cl; Ag-C-Cl-H-N-S
OSTI Identifier:
1698985
DOI:
https://doi.org/10.17188/1698985

Citation Formats

The Materials Project. Materials Data on AgH4CSN2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698985.
The Materials Project. Materials Data on AgH4CSN2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1698985
The Materials Project. 2020. "Materials Data on AgH4CSN2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1698985. https://www.osti.gov/servlets/purl/1698985. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698985,
title = {Materials Data on AgH4CSN2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {AgCN2H4SCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgCN2H4SCl sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.07 Å. There are one shorter (2.56 Å) and one longer (3.37 Å) Ag–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded to three equivalent Ag1+ and one C4+ atom to form distorted corner-sharing SAg3C tetrahedra. Cl1- is bonded in a single-bond geometry to two equivalent Ag1+ atoms.},
doi = {10.17188/1698985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}