U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdH3CSO7 by Materials Project
Abstract
NdCH3SO7 crystallizes in the tetragonal P4_1 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 2.40–2.75 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S4+ atom. In the second O2- site, O2- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1197612
- 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; C-H-Nd-O-S; NdH3CSO7; crystal structure
- OSTI Identifier:
- 1711618
- DOI:
- https://doi.org/10.17188/1711618
Citation Formats
Materials Data on NdH3CSO7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711618.
Materials Data on NdH3CSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1711618
2019.
"Materials Data on NdH3CSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1711618. https://www.osti.gov/servlets/purl/1711618. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1711618,
title = {Materials Data on NdH3CSO7 by Materials Project},
abstractNote = {NdCH3SO7 crystallizes in the tetragonal P4_1 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 2.40–2.75 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S4+ atom.},
doi = {10.17188/1711618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}