DOI: 10.17188/1318517
title: Materials Data on Ba3Y4(CoO5)3 by Materials Project

description: Ba3Y4(CoO5)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.71–3.03 Å. In the second 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 2.65–3.27 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 2.64–2.95 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. In the second 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 2.28–2.56 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CoO5 square pyramids, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.32–2.40 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.28–2.55 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid and edges with three YO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–1.89 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five YO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Y3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two Y3+, and one Co4+ atom. In the seventh O2- site, O2- is bonded to three Ba2+, one Y3+, and one Co4+ atom to form distorted corner-sharing OBa3YCo square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Y3+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co4+ atom.