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Title: Materials Data on Ba3Yb2TeO5 by Materials Project

Abstract

Ba3Yb2O5Te crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ba–Te bond lengths are 3.87 Å. All Ba–O bond lengths are 2.63 Å. Yb3+ is bonded to five O2- atoms to form distorted corner-sharing YbO5 trigonal bipyramids. There are one shorter (2.18 Å) and four longer (2.23 Å) Yb–O bond lengths. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Yb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1102819
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; Ba3Yb2TeO5; Ba-O-Te-Yb
OSTI Identifier:
1744323
DOI:
https://doi.org/10.17188/1744323

Citation Formats

The Materials Project. Materials Data on Ba3Yb2TeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744323.
The Materials Project. Materials Data on Ba3Yb2TeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1744323
The Materials Project. 2020. "Materials Data on Ba3Yb2TeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1744323. https://www.osti.gov/servlets/purl/1744323. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744323,
title = {Materials Data on Ba3Yb2TeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Yb2O5Te crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ba–Te bond lengths are 3.87 Å. All Ba–O bond lengths are 2.63 Å. Yb3+ is bonded to five O2- atoms to form distorted corner-sharing YbO5 trigonal bipyramids. There are one shorter (2.18 Å) and four longer (2.23 Å) Yb–O bond lengths. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Yb2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1744323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}