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Title: Materials Data on KY(TeO3)2 by Materials Project

Abstract

KY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.13 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to twomore » equivalent K1+, one Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OK2YTe tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1194980
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; KY(TeO3)2; K-O-Te-Y
OSTI Identifier:
1746386
DOI:
https://doi.org/10.17188/1746386

Citation Formats

The Materials Project. Materials Data on KY(TeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746386.
The Materials Project. Materials Data on KY(TeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746386
The Materials Project. 2020. "Materials Data on KY(TeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746386. https://www.osti.gov/servlets/purl/1746386. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746386,
title = {Materials Data on KY(TeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.13 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OK2YTe tetrahedra.},
doi = {10.17188/1746386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}