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Title: Materials Data on YCr3O9 by Materials Project

Abstract

YCr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing YO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.13 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.84 Å) and two longer (1.98 Å) Cr–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted edge and corner-sharing OY4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two equivalent Cr5+ atoms. In the fourth O2-more » site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms.« less

Publication Date:
Other Number(s):
mvc-12147
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; YCr3O9; Cr-O-Y
OSTI Identifier:
1318458
DOI:
https://doi.org/10.17188/1318458

Citation Formats

The Materials Project. Materials Data on YCr3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318458.
The Materials Project. Materials Data on YCr3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1318458
The Materials Project. 2020. "Materials Data on YCr3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1318458. https://www.osti.gov/servlets/purl/1318458. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318458,
title = {Materials Data on YCr3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {YCr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing YO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.13 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.84 Å) and two longer (1.98 Å) Cr–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted edge and corner-sharing OY4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two equivalent Cr5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms.},
doi = {10.17188/1318458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}