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Title: Materials Data on Ag2CSNClO4 by Materials Project

Abstract

Ag2CNSO4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two O2- atoms. There are one shorter (2.61 Å) and one longer (2.68 Å) Ag–S bond lengths. Both Ag–O bond lengths are 2.66 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent N5+ and six O2- atoms to form distorted AgN2O6 hexagonal bipyramids that share corners with two equivalent AgS2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgN2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–N bond lengths are 2.28 Å. There are a spread of Ag–O bond distances ranging from 2.65–2.96 Å. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form AgS2O6 hexagonal bipyramids that share corners with two equivalent AgN2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgS2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–S bond lengths are 2.54 Å. There are a spread of Ag–O bond distances ranging from 2.74–3.03 Å. C4+ ismore » bonded in a linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N5+ is bonded in a distorted single-bond geometry to one Ag1+ and one C4+ atom. S2- is bonded in a 4-coordinate geometry to three Ag1+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share corners with two AgN2O6 hexagonal bipyramids and edges with two AgN2O6 hexagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-680067
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; Ag2CSNClO4; Ag-C-Cl-N-O-S
OSTI Identifier:
1283494
DOI:
https://doi.org/10.17188/1283494

Citation Formats

The Materials Project. Materials Data on Ag2CSNClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283494.
The Materials Project. Materials Data on Ag2CSNClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1283494
The Materials Project. 2020. "Materials Data on Ag2CSNClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1283494. https://www.osti.gov/servlets/purl/1283494. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283494,
title = {Materials Data on Ag2CSNClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2CNSO4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two O2- atoms. There are one shorter (2.61 Å) and one longer (2.68 Å) Ag–S bond lengths. Both Ag–O bond lengths are 2.66 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent N5+ and six O2- atoms to form distorted AgN2O6 hexagonal bipyramids that share corners with two equivalent AgS2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgN2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–N bond lengths are 2.28 Å. There are a spread of Ag–O bond distances ranging from 2.65–2.96 Å. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form AgS2O6 hexagonal bipyramids that share corners with two equivalent AgN2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgS2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–S bond lengths are 2.54 Å. There are a spread of Ag–O bond distances ranging from 2.74–3.03 Å. C4+ is bonded in a linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N5+ is bonded in a distorted single-bond geometry to one Ag1+ and one C4+ atom. S2- is bonded in a 4-coordinate geometry to three Ag1+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share corners with two AgN2O6 hexagonal bipyramids and edges with two AgN2O6 hexagonal bipyramids.},
doi = {10.17188/1283494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}