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Materials Data on Ti2O3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1304354· OSTI ID:1304354
Ti2O3 is Corundum-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Ti–O bond lengths are 2.06 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fifth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.03 Å) and three longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ 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:
1304354
Report Number(s):
mp-776655
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
O-Ti
Ti2O3
crystal structure