Materials Data on Ba4Y2Cu4W2O17 by Materials Project

Abstract

Ba4Y2W2Cu4O17 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.21 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 2.68–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.41 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, an edgeedge with one CuO6 octahedra, an edgeedge with one CuO5 square pyramid, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Y–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CuO6 octahedra and a faceface with one YO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of W–O bond distances ranging from 1.88–2.05 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five WO6 octahedra, a cornercorner with one YO6 pentagonal pyramid, a cornercorner with one CuO5 square pyramid, and an edgeedge with one YO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Cu–O bond distances ranging from 1.94–2.75 Å. In the third Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO6 octahedra, a cornercorner with one YO6 pentagonal pyramid, and an edgeedge with one YO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Y3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one W6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Y3+, and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one W6+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Y3+, and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one W6+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Y3+, and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Y3+, one W6+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Y3+, one W6+, and one Cu2+ atom.