Materials Data on In(GaO2)3 by Materials Project
In(GaO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.02 Å) and one longer (2.05 Å) In–O bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent InO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.87–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one In3+ and three Ga3+ atoms to form OInGa3 tetrahedra that share corners with two equivalent OInGa3 tetrahedra and edges with two equivalent OGa4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent OGa4 trigonal pyramids and edges with two equivalent OInGa3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ga3+ atom.
- 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:
- 1686054
- Report Number(s):
- mp-1223865
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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