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DOE OSTI2020

Materials Data on GaBiO3 by Materials Project

BiGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Bi–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Ga3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBiO3 by Materials Project

BiGaO3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–78°. There is two shorter (1.86 Å) and two longer (1.90 Å) Ga–O bond length. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with eight equivalent GaO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBiO3 by Materials Project

BiGaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.96 Å) and three longer (2.11 Å) Ga–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.33 Å) and three longer (2.48 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗