Materials Data on Sr2ScGaO5 by Materials Project
Sr2ScGaO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sc3+ atoms to form distorted OSr4Sc2 octahedra that share corners with two equivalent OSr4Sc2 octahedra, corners with four equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr4Sc2 octahedra, and faces with four equivalent OSr4Sc2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Ga3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with eight equivalent OSr4Sc2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 14–88°.
- 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:
- 1684555
- Report Number(s):
- mp-1105158
- Country of Publication:
- United States
- Language:
- English
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