Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project

Ba6Sm3Al(Cu2O5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. 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 a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are four 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 1.94–2.51 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 1.93–2.52 Å. In the third 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 1.94–2.50 Å. In the fourth Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.92 Å) Cu–O bond length. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.86 Å) Al–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms.