Materials Data on Ti(GaO2)4 by Materials Project
Ga4TiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra.
- 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:
- 1267678
- Report Number(s):
- mp-553991
- Country of Publication:
- United States
- Language:
- English
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