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Title: Materials Data on K2Th(AsO4)2 by Materials Project

Abstract

K2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the second 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 2.70–3.28 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.55 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 three shorter (1.72 Å) and one 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 is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in amore » distorted single-bond geometry to two equivalent K1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1195548
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; K2Th(AsO4)2; As-K-O-Th
OSTI Identifier:
1729233
DOI:
https://doi.org/10.17188/1729233

Citation Formats

The Materials Project. Materials Data on K2Th(AsO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729233.
The Materials Project. Materials Data on K2Th(AsO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729233
The Materials Project. 2020. "Materials Data on K2Th(AsO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729233. https://www.osti.gov/servlets/purl/1729233. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729233,
title = {Materials Data on K2Th(AsO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the second 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 2.70–3.28 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.55 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 three shorter (1.72 Å) and one 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 is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one As5+ atom.},
doi = {10.17188/1729233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}