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Title: Materials Data on K5TlO4 by Materials Project

Abstract

K5TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, and an edgeedge with one TlO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.08 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO4 tetrahedramore » and an edgeedge with one KO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Tl3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14439
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; K5TlO4; K-O-Tl
OSTI Identifier:
1190680
DOI:
https://doi.org/10.17188/1190680

Citation Formats

The Materials Project. Materials Data on K5TlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190680.
The Materials Project. Materials Data on K5TlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1190680
The Materials Project. 2020. "Materials Data on K5TlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1190680. https://www.osti.gov/servlets/purl/1190680. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1190680,
title = {Materials Data on K5TlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {K5TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, and an edgeedge with one TlO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.08 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Tl3+ atom.},
doi = {10.17188/1190680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}