Materials Data on Ba2Sr2La2Cu6O13 by Materials Project

Abstract

Ba2Sr2La2Cu6O13 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.97 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.57 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.