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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlGaO2 by Materials Project

TlGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.47–3.51 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to six equivalent Tl1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to six equivalent Tl1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaO3 by Materials Project

TlGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.84 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.01 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OTl2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tl3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaO3 by Materials Project

TlGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Tl–O bond lengths are 2.76 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗