Materials Data on KPr(SO4)2 by Materials Project
Abstract
KPr(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.65 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ 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. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one S6+ atom. In the fourth O2- site, O2- is bonded inmore »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-554057
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; KPr(SO4)2; K-O-Pr-S
- OSTI Identifier:
- 1267714
- DOI:
- 10.17188/1267714
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on KPr(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267714.
Persson, Kristin, & Project, Materials. Materials Data on KPr(SO4)2 by Materials Project. United States. doi:10.17188/1267714.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on KPr(SO4)2 by Materials Project". United States. doi:10.17188/1267714. https://www.osti.gov/servlets/purl/1267714. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1267714,
title = {Materials Data on KPr(SO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KPr(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.65 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ 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. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pr3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom.},
doi = {10.17188/1267714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}