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Title: Materials Data on Ag4Se(IO2)2 by Materials Project

Abstract

Ag4Se(O2I)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. The Ag–I bond length is 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.02–3.41 Å. In the third Ag1+ site, Ag1+ is bonded to two O2- and three I1- atoms to form distorted AgI3O2 trigonal bipyramids that share corners with two equivalent SeO4 tetrahedra and corners with two equivalent AgI3O2 trigonal bipyramids. There are one shorter (2.51 Å) and one longer (2.80 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.88–2.91 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.00 Å. There are a spreadmore » of Ag–I bond distances ranging from 2.94–3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent AgI3O2 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+, one Se6+, and one I1- atom. The O–I bond length is 3.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Se6+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Se6+ atom to form distorted corner-sharing OAg3Se tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se6+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six Ag1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-556570
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; Ag4Se(IO2)2; Ag-I-O-Se
OSTI Identifier:
1269424
DOI:
10.17188/1269424

Citation Formats

The Materials Project. Materials Data on Ag4Se(IO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269424.
The Materials Project. Materials Data on Ag4Se(IO2)2 by Materials Project. United States. doi:10.17188/1269424.
The Materials Project. 2020. "Materials Data on Ag4Se(IO2)2 by Materials Project". United States. doi:10.17188/1269424. https://www.osti.gov/servlets/purl/1269424. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269424,
title = {Materials Data on Ag4Se(IO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag4Se(O2I)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. The Ag–I bond length is 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.02–3.41 Å. In the third Ag1+ site, Ag1+ is bonded to two O2- and three I1- atoms to form distorted AgI3O2 trigonal bipyramids that share corners with two equivalent SeO4 tetrahedra and corners with two equivalent AgI3O2 trigonal bipyramids. There are one shorter (2.51 Å) and one longer (2.80 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.88–2.91 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.00 Å. There are a spread of Ag–I bond distances ranging from 2.94–3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent AgI3O2 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+, one Se6+, and one I1- atom. The O–I bond length is 3.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Se6+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Se6+ atom to form distorted corner-sharing OAg3Se tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se6+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six Ag1+ and one O2- atom.},
doi = {10.17188/1269424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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