DOI: 10.17188/1319390
title: Materials Data on Ba3Y5(CuO5)3 by Materials Project

description: Ba3Y5(CuO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.33 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the third 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 2.14–2.55 Å. In the fourth 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 2.18–2.65 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three CuO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.85–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent YO7 pentagonal bipyramids and edges with two YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.44 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.44 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Y3+, and one Cu3+ atom to form distorted OBa3YCu trigonal bipyramids that share a cornercorner with one OBa3Y2Cu octahedra and an edgeedge with one OBa3YCu trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu3+ atom to form distorted OBa3Y2Cu octahedra that share a cornercorner with one OBa3YCu trigonal bipyramid and an edgeedge with one OBa3Y2Cu octahedra. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Cu3+ atom.