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Title: Materials Data on LuZn4FeO7 by Materials Project

Abstract

LuFeZn4O7 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.22 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.94 Å) and two longer (2.04 Å) Fe–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (1.98 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Zn–O bond lengths. There are four inequivalentmore » O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form distorted OLu3Zn tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OLu3Zn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1222463
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; LuZn4FeO7; Fe-Lu-O-Zn
OSTI Identifier:
1652110
DOI:
https://doi.org/10.17188/1652110

Citation Formats

The Materials Project. Materials Data on LuZn4FeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652110.
The Materials Project. Materials Data on LuZn4FeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1652110
The Materials Project. 2020. "Materials Data on LuZn4FeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1652110. https://www.osti.gov/servlets/purl/1652110. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1652110,
title = {Materials Data on LuZn4FeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LuFeZn4O7 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.22 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.94 Å) and two longer (2.04 Å) Fe–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (1.98 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form distorted OLu3Zn tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OLu3Zn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.},
doi = {10.17188/1652110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}