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Title: Materials Data on SI3O10 by Materials Project

Abstract

SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded inmore » a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201745
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; SI3O10; I-O-S
OSTI Identifier:
1688159
DOI:
https://doi.org/10.17188/1688159

Citation Formats

The Materials Project. Materials Data on SI3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688159.
The Materials Project. Materials Data on SI3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1688159
The Materials Project. 2020. "Materials Data on SI3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1688159. https://www.osti.gov/servlets/purl/1688159. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688159,
title = {Materials Data on SI3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.},
doi = {10.17188/1688159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}