Materials Data on NaTi4(CuO4)3 by Materials Project

Abstract

NaTi4(CuO4)3 crystallizes in the cubic Im-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 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu+2.33+ atom.