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Title: Materials Data on BaYZn3CoO7 by Materials Project

Abstract

YBaCoZn3O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent CoO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.37 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.88 Å) and one longer (1.92 Å) Co–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra.more » The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to one Co3+ and three equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1227396
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; BaYZn3CoO7; Ba-Co-O-Y-Zn
OSTI Identifier:
1663698
DOI:
https://doi.org/10.17188/1663698

Citation Formats

The Materials Project. Materials Data on BaYZn3CoO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663698.
The Materials Project. Materials Data on BaYZn3CoO7 by Materials Project. United States. doi:https://doi.org/10.17188/1663698
The Materials Project. 2020. "Materials Data on BaYZn3CoO7 by Materials Project". United States. doi:https://doi.org/10.17188/1663698. https://www.osti.gov/servlets/purl/1663698. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663698,
title = {Materials Data on BaYZn3CoO7 by Materials Project},
author = {The Materials Project},
abstractNote = {YBaCoZn3O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent CoO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.37 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.88 Å) and one longer (1.92 Å) Co–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to one Co3+ and three equivalent Zn2+ atoms.},
doi = {10.17188/1663698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}