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Title: Materials Data on Cs2K2TeO5 by Materials Project

Abstract

Cs2K2TeO5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent TeO5 trigonal bipyramids and an edgeedge with one CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.91–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.25 Å) and four longer (3.47 Å) Cs–O bond lengths. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 Å. Te6+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent K1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, threemore » equivalent K1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556400
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; Cs2K2TeO5; Cs-K-O-Te
OSTI Identifier:
1269329
DOI:
https://doi.org/10.17188/1269329

Citation Formats

The Materials Project. Materials Data on Cs2K2TeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269329.
The Materials Project. Materials Data on Cs2K2TeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1269329
The Materials Project. 2020. "Materials Data on Cs2K2TeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1269329. https://www.osti.gov/servlets/purl/1269329. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269329,
title = {Materials Data on Cs2K2TeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2K2TeO5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent TeO5 trigonal bipyramids and an edgeedge with one CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.91–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.25 Å) and four longer (3.47 Å) Cs–O bond lengths. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 Å. Te6+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent K1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, three equivalent K1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent K1+, and one Te6+ atom.},
doi = {10.17188/1269329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}