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Title: Materials Data on SmH12(NO5)3 by Materials Project

Abstract

SmN2H6O9NO3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, six water molecules, and one SmN2H6O9 cluster. In the SmN2H6O9 cluster, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.41 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.05–1.31 Å. In the second N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.74 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.43 Å. Inmore » the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the sixth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (0.90 Å) and one longer (1.55 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202040
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; SmH12(NO5)3; H-N-O-Sm
OSTI Identifier:
1695884
DOI:
https://doi.org/10.17188/1695884

Citation Formats

The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695884.
The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1695884
The Materials Project. 2019. "Materials Data on SmH12(NO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1695884. https://www.osti.gov/servlets/purl/1695884. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695884,
title = {Materials Data on SmH12(NO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SmN2H6O9NO3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, six water molecules, and one SmN2H6O9 cluster. In the SmN2H6O9 cluster, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.41 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.05–1.31 Å. In the second N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.74 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the sixth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (0.90 Å) and one longer (1.55 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.},
doi = {10.17188/1695884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}