Materials Data on Al(BiO3)3 by Materials Project

Abstract

Al(BiO3)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–O bond distances ranging from 1.80–1.97 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.67 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BiO12 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.69 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Bi5+ atoms.