U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmH12(NO5)3 by Materials Project
Abstract
SmN3H8O13(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one SmN3H8O13 cluster. In the SmN3H8O13 cluster, Sm3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.14–2.85 Å. There are three 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 1.26–1.28 Å. In the second 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 1.23–1.31 Å. In the third 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 1.21–1.35 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-734266
- 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:
- 1287744
- DOI:
- https://doi.org/10.17188/1287744
Citation Formats
The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287744.
The Materials Project. Materials Data on SmH12(NO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1287744
The Materials Project. 2020.
"Materials Data on SmH12(NO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1287744. https://www.osti.gov/servlets/purl/1287744. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287744,
title = {Materials Data on SmH12(NO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SmN3H8O13(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one SmN3H8O13 cluster. In the SmN3H8O13 cluster, Sm3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.14–2.85 Å. There are three 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 1.26–1.28 Å. In the second 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 1.23–1.31 Å. In the third 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 1.21–1.35 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sm3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},
doi = {10.17188/1287744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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