Materials Data on TiFeO3 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194154· OSTI ID:1194154

FeTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.12 Å) and three longer (2.20 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1194154
• Report Number(s): mp-19270
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O-Ti
TiFeO3
crystal structure