U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdHSO5 by Materials Project
Abstract
NdHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.86 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom.
- Publication Date:
- Other Number(s):
- mp-23831
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-Nd-O-S; NdHSO5; crystal structure
- OSTI Identifier:
- 1199752
- DOI:
- https://doi.org/10.17188/1199752
Citation Formats
Materials Data on NdHSO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199752.
Materials Data on NdHSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199752
2020.
"Materials Data on NdHSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199752. https://www.osti.gov/servlets/purl/1199752. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1199752,
title = {Materials Data on NdHSO5 by Materials Project},
abstractNote = {NdHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.86 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom.},
doi = {10.17188/1199752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}