Materials Data on Ba3SrSm2(CuO2)6 by Materials Project

Abstract

Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Sr–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.44 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.49 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two equivalent Cu+1.67+ atoms.