Materials Data on NaTi8Cu6BiO24 by Materials Project

Abstract

NaTi8Cu6BiO24 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.64 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Bi–O bond lengths are 2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Bi3+ atom.