Materials Data on BaSrSm(CuO2)3 by Materials Project

Abstract

BaSrSm(CuO2)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.80 Å) Sr–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.48 Å) Sm–O bond lengths. 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 (1.95 Å) and one longer (2.51 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 (1.95 Å) and one longer (2.36 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. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.