Atomistic simulation techniques have been used to investigate the crystal structure and defect energetics of Ba 2 In 2 O 5 . An interatomic potential model was developed that reproduces the orthorhombic brownmillerite structure, with alternating layers of oxygen octahedra and tetrahedra. Defect calc
A Structural Investigation of Ga3−xIn5+xSn2O16
✍ Scribed by D.D. Edwards; T.O. Mason; W. Sinkler; L.D. Marks; F. Goutenoire; K.R. Poeppelmeier
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 399 KB
- Volume
- 140
- Category
- Article
- ISSN
- 0022-4596
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✦ Synopsis
The structure of the recently reported transparent conductor, Ga 3؊x In 5؉x Sn 2 O 16 (0.3(x(1.6), was established by a combination of high-resolution electron microscopy, convergent-beam electron diffraction, and Rietveld analysis of powder diffraction data (X-ray and time-of-flight neutron methods). This ''T-phase'' compound has an anion-deficient fluorite-derivative structure whose space group is I4 1 /a. Although there are similarities to the parent oxide structures, the T-phase lacks one of the distorted InO 6 octahedra observed in In 2 O 3 , which may account for its inability to be donor-doped by Sn.
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