U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNd(SO4)2 by Materials Project
Abstract
KNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.63 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2-more »
- Publication Date:
- Other Number(s):
- mp-558777
- 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; K-Nd-O-S; KNd(SO4)2; crystal structure
- OSTI Identifier:
- 1270494
- DOI:
- https://doi.org/10.17188/1270494
Citation Formats
Materials Data on KNd(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270494.
Materials Data on KNd(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270494
2020.
"Materials Data on KNd(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270494. https://www.osti.gov/servlets/purl/1270494. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1270494,
title = {Materials Data on KNd(SO4)2 by Materials Project},
abstractNote = {KNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.63 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom.},
doi = {10.17188/1270494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 04:00:00 UTC 2020},
month = {Tue Jul 14 04:00:00 UTC 2020}
}