Materials Data on Sr2La6Cu3IrO16 by Materials Project

Abstract

Sr2La6IrCu3O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.97 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.01 Å) and two longer (2.13 Å) Ir–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.29 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Cu+1.67+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two La3+, and one Ir5+ atom to form distorted OSr2La2Ir square pyramids that share corners with six equivalent OLa4Cu2 octahedra and corners with three equivalent OSr2La2Ir square pyramids. The corner-sharing octahedra tilt angles range from 40–52°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+1.67+ atom. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+1.67+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, corners with three equivalent OSr2La2Ir square pyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two La3+, one Ir5+, and one Cu+1.67+ atom.