Materials Data on Ta2Fe4O9 by Materials Project
Abstract
Fe4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (2.14 Å) and three longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are three shorter (2.10 Å) andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208436
- 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; Ta2Fe4O9; Fe-O-Ta
- OSTI Identifier:
- 1747904
- DOI:
- https://doi.org/10.17188/1747904
Citation Formats
The Materials Project. Materials Data on Ta2Fe4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747904.
The Materials Project. Materials Data on Ta2Fe4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1747904
The Materials Project. 2020.
"Materials Data on Ta2Fe4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1747904. https://www.osti.gov/servlets/purl/1747904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747904,
title = {Materials Data on Ta2Fe4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (2.14 Å) and three longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are three shorter (2.10 Å) and three longer (2.30 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Fe2 trigonal pyramids.},
doi = {10.17188/1747904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}