U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdH12(NO5)3 by Materials Project
Abstract
NdN3H10O14H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two NdN3H10O14 clusters. In each NdN3H10O14 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.79 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 1.23–1.29 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 1.25–1.29 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 1.24–1.30 Å. There are ten 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-695894
- 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; NdH12(NO5)3; H-N-Nd-O
- OSTI Identifier:
- 1284906
- DOI:
- https://doi.org/10.17188/1284906
Citation Formats
The Materials Project. Materials Data on NdH12(NO5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284906.
The Materials Project. Materials Data on NdH12(NO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284906
The Materials Project. 2020.
"Materials Data on NdH12(NO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284906. https://www.osti.gov/servlets/purl/1284906. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284906,
title = {Materials Data on NdH12(NO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdN3H10O14H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two NdN3H10O14 clusters. In each NdN3H10O14 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.79 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 1.23–1.29 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 1.25–1.29 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 1.24–1.30 Å. There are ten 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1284906},
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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