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Title: Materials Data on HSeNO4 by Materials Project

Abstract

HSe(NO3)2NHSeO4HSeO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one HSe(NO3)2 ribbon oriented in the (1, 0, 0) direction; one HSeO2 ribbon oriented in the (1, 0, 0) direction; and one NHSeO4 ribbon oriented in the (1, 0, 0) direction. In the HSe(NO3)2 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.14 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.16 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site,more » O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the HSeO2 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the NHSeO4 ribbon, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.91 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N3+ and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1191137
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; HSeNO4; H-N-O-Se
OSTI Identifier:
1688903
DOI:
https://doi.org/10.17188/1688903

Citation Formats

The Materials Project. Materials Data on HSeNO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688903.
The Materials Project. Materials Data on HSeNO4 by Materials Project. United States. doi:https://doi.org/10.17188/1688903
The Materials Project. 2019. "Materials Data on HSeNO4 by Materials Project". United States. doi:https://doi.org/10.17188/1688903. https://www.osti.gov/servlets/purl/1688903. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1688903,
title = {Materials Data on HSeNO4 by Materials Project},
author = {The Materials Project},
abstractNote = {HSe(NO3)2NHSeO4HSeO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one HSe(NO3)2 ribbon oriented in the (1, 0, 0) direction; one HSeO2 ribbon oriented in the (1, 0, 0) direction; and one NHSeO4 ribbon oriented in the (1, 0, 0) direction. In the HSe(NO3)2 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.14 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (2.16 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the HSeO2 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the NHSeO4 ribbon, N3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.91 Å) N–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N3+ and one Se4+ atom.},
doi = {10.17188/1688903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}