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Title: Materials Data on H18Se3(NO3)4 by Materials Project

Abstract

(NH2)4(N2H6SeO5)2(H2O)4H2O2(HSeO2)2(H2SeO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four azane;molecular hydrogen molecules, four water molecules, two water molecules, two H2SeO2 clusters, two HSeO2 clusters, and two N2H6SeO5 clusters. In each H2SeO2 cluster, there are two 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 1.66 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.23 Å. Se2- is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. There are one shorter (2.08 Å) and one longer (2.16 Å) Se–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In each HSeO2 cluster, H1+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The H–Se bond length is 1.74 Å. The H–O bond length is 1.34 Å. Se2- is bonded in a 3-coordinate geometrymore » to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In each N2H6SeO5 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The N–H bond length is 1.70 Å. There is one shorter (0.99 Å) and one longer (1.65 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a 1-coordinate geometry to one Se2- and one O2- atom. The N–Se bond length is 2.46 Å. The N–O bond length is 2.25 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 0.87 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Se2- and one O2- atom. The H–Se bond length is 2.07 Å. The H–O bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.86 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.65 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.07 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.70 Å. Se2- is bonded in a 1-coordinate geometry to one N3+, two H1+, and two O2- atoms. There is one shorter (1.38 Å) and one longer (2.07 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one N3+, one H1+, and one Se2- atom.« less

Publication Date:
Other Number(s):
mp-708038
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; H18Se3(NO3)4; H-N-O-Se
OSTI Identifier:
1286542
DOI:
https://doi.org/10.17188/1286542

Citation Formats

The Materials Project. Materials Data on H18Se3(NO3)4 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1286542.
The Materials Project. Materials Data on H18Se3(NO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286542
The Materials Project. 2013. "Materials Data on H18Se3(NO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286542. https://www.osti.gov/servlets/purl/1286542. Pub date:Fri Dec 27 00:00:00 EST 2013
@article{osti_1286542,
title = {Materials Data on H18Se3(NO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH2)4(N2H6SeO5)2(H2O)4H2O2(HSeO2)2(H2SeO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four azane;molecular hydrogen molecules, four water molecules, two water molecules, two H2SeO2 clusters, two HSeO2 clusters, and two N2H6SeO5 clusters. In each H2SeO2 cluster, there are two 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 1.66 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.23 Å. Se2- is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. There are one shorter (2.08 Å) and one longer (2.16 Å) Se–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In each HSeO2 cluster, H1+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The H–Se bond length is 1.74 Å. The H–O bond length is 1.34 Å. Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In each N2H6SeO5 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The N–H bond length is 1.70 Å. There is one shorter (0.99 Å) and one longer (1.65 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a 1-coordinate geometry to one Se2- and one O2- atom. The N–Se bond length is 2.46 Å. The N–O bond length is 2.25 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 0.87 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Se2- and one O2- atom. The H–Se bond length is 2.07 Å. The H–O bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.86 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.65 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.07 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.70 Å. Se2- is bonded in a 1-coordinate geometry to one N3+, two H1+, and two O2- atoms. There is one shorter (1.38 Å) and one longer (2.07 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one N3+, one H1+, and one Se2- atom.},
doi = {10.17188/1286542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {12}
}