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Title: Materials Data on SmAgH4C2SO10 by Materials Project

Abstract

SmAgC2H4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.67 Å. Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore » is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+, one Ag1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196380
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; SmAgH4C2SO10; Ag-C-H-O-S-Sm
OSTI Identifier:
1674801
DOI:
https://doi.org/10.17188/1674801

Citation Formats

The Materials Project. Materials Data on SmAgH4C2SO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674801.
The Materials Project. Materials Data on SmAgH4C2SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1674801
The Materials Project. 2020. "Materials Data on SmAgH4C2SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1674801. https://www.osti.gov/servlets/purl/1674801. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1674801,
title = {Materials Data on SmAgH4C2SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {SmAgC2H4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.67 Å. Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+, one Ag1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1674801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}