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Title: Materials Data on LuZnFeO4 by Materials Project

Abstract

LuZnFeO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (1.98 Å) and one longer (2.02 Å) Fe–O bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLu3Zn tetrahedra, corners with six equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OZn3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form OZn3Fe tetrahedra that share corners with ten OZn3Fe tetrahedramore » and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form OLu3Zn tetrahedra that share corners with twelve OZn3Fe tetrahedra, a cornercorner with one OZnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra, corners with three equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OLu3Zn tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1222267
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; LuZnFeO4; Fe-Lu-O-Zn
OSTI Identifier:
1687028
DOI:
https://doi.org/10.17188/1687028

Citation Formats

The Materials Project. Materials Data on LuZnFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687028.
The Materials Project. Materials Data on LuZnFeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1687028
The Materials Project. 2020. "Materials Data on LuZnFeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1687028. https://www.osti.gov/servlets/purl/1687028. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687028,
title = {Materials Data on LuZnFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LuZnFeO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (1.98 Å) and one longer (2.02 Å) Fe–O bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLu3Zn tetrahedra, corners with six equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OZn3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form OZn3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form OLu3Zn tetrahedra that share corners with twelve OZn3Fe tetrahedra, a cornercorner with one OZnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra, corners with three equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OLu3Zn tetrahedra.},
doi = {10.17188/1687028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}