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Title: Materials Data on KPr(SeO4)2 by Materials Project

Abstract

KPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in amore » 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-14316
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(SeO4)2; K-O-Pr-Se
OSTI Identifier:
1190607
DOI:
10.17188/1190607

Citation Formats

The Materials Project. Materials Data on KPr(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190607.
The Materials Project. Materials Data on KPr(SeO4)2 by Materials Project. United States. doi:10.17188/1190607.
The Materials Project. 2020. "Materials Data on KPr(SeO4)2 by Materials Project". United States. doi:10.17188/1190607. https://www.osti.gov/servlets/purl/1190607. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190607,
title = {Materials Data on KPr(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom.},
doi = {10.17188/1190607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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