Materials Data on Ba4LiY2Cu5O14 by Materials Project
LiBa4Y2Cu5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. There are four 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 2.75–3.03 Å. In the second 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 2.75–3.05 Å. In the third 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 2.75–3.04 Å. In the fourth 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 2.75–3.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.48 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.46 Å. There are five inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.36 Å. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form distorted OBa4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OBa4LiCu octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.60+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to one Li1+, four Ba2+, and one Cu+2.60+ atom to form a mixture of distorted corner and edge-sharing OBa4LiCu octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms.