Materials Data on Ta16(Cu3O16)3 by Materials Project
Ta16(Cu3O16)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are five inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.