Materials Data on LuZnFeO4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1687028
- Report Number(s):
- mp-1222267
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LuFeCuO4 by Materials Project
Materials Data on Lu(FeO2)2 by Materials Project