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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.89 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 AlO6 octahedra. All Bi–O bond lengths are 2.68 Å. O2- is bonded in a distorted linear geometry to two equivalent Al3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.90 Å) and three longer (2.00 Å) Al–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.48 Å) Bi–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form edge-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.25 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are three shorter (2.10 Å) and two longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OAl3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBiO3 by Materials Project

BiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one BiO3 framework. In the BiO3 framework, Bi3+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.14 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗