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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Al2(BiO3)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.66 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.57 Å) and eight longer (2.63 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Al3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Al3+ and four equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OAl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.