Materials Data on Ba5Y8Mn4O21 by Materials Project

Ba5Y8Mn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.96 Å) Ba–O bond lengths. 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 2.67–3.30 Å. There are two 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, corners with two equivalent MnO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.54 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.47 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form distorted corner-sharing OBa2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OBa4YMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Mn2+ atom.