DOI: 10.17188/1318926
title: Materials Data on Ba3Y5(CoO5)3 by Materials Project

description: Ba3Y5(CoO5)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 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.23 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 2.65–3.07 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 2.67–3.03 Å. There are five 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 2.25–2.37 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 2.25–2.38 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CoO5 square pyramids, corners with two equivalent CoO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.20–2.58 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with two equivalent CoO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, and an edgeedge with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.27 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co3+ atom.