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Title: Materials Data on K3NaTh2O6 by Materials Project

Abstract

K3NaTh2O6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.70 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of K–O bond distances ranging from 2.76–2.97 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. Theremore » are four shorter (2.64 Å) and two longer (2.65 Å) Na–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Th–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.« less

Authors:
Publication Date:
Other Number(s):
mp-17850
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; K3NaTh2O6; K-Na-O-Th
OSTI Identifier:
1192731
DOI:
https://doi.org/10.17188/1192731

Citation Formats

The Materials Project. Materials Data on K3NaTh2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192731.
The Materials Project. Materials Data on K3NaTh2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1192731
The Materials Project. 2020. "Materials Data on K3NaTh2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1192731. https://www.osti.gov/servlets/purl/1192731. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192731,
title = {Materials Data on K3NaTh2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaTh2O6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.70 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of K–O bond distances ranging from 2.76–2.97 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are four shorter (2.64 Å) and two longer (2.65 Å) Na–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Th–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},
doi = {10.17188/1192731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}