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Title: Materials Data on Se3(NO6)2 by Materials Project

Abstract

(NO)2Se3O10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se3O10 clusters. In each Se3O10 cluster, there are two inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.79 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom.

Publication Date:
Other Number(s):
mp-1201046
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; Se3(NO6)2; N-O-Se
OSTI Identifier:
1694877
DOI:
https://doi.org/10.17188/1694877

Citation Formats

The Materials Project. Materials Data on Se3(NO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694877.
The Materials Project. Materials Data on Se3(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694877
The Materials Project. 2019. "Materials Data on Se3(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694877. https://www.osti.gov/servlets/purl/1694877. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1694877,
title = {Materials Data on Se3(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NO)2Se3O10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se3O10 clusters. In each Se3O10 cluster, there are two inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.79 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom.},
doi = {10.17188/1694877},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}