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Title: Materials Data on K3Ce(AsO4)2 by Materials Project

Abstract

K3Ce(AsO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211778
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3Ce(AsO4)2; As-Ce-K-O
OSTI Identifier:
1731780
DOI:
https://doi.org/10.17188/1731780

Citation Formats

The Materials Project. Materials Data on K3Ce(AsO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731780.
The Materials Project. Materials Data on K3Ce(AsO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731780
The Materials Project. 2020. "Materials Data on K3Ce(AsO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731780. https://www.osti.gov/servlets/purl/1731780. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731780,
title = {Materials Data on K3Ce(AsO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ce(AsO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ce3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, and one As5+ atom.},
doi = {10.17188/1731780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}