Materials Data on Ba4InBiO6 by Materials Project

Abstract

Ba4InBiO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.92 Å) and four longer (3.26 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.49 Å) and four longer (2.85 Å) Ba–O bond lengths. In1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All In–O bond lengths are 2.27 Å. Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.27 Å) and two longer (2.43 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In1+ atoms to form a mixture of face, edge, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi3+ atom.