DOI: 10.17188/1672574
title: Materials Data on BaYFeO4 by Materials Project

description: BaYFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.72–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one FeO6 octahedra, corners with six YO7 pentagonal bipyramids, faces with two equivalent BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, faces with three YO7 pentagonal bipyramids, and faces with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.30 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 four equivalent BaO12 cuboctahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent FeO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, a faceface with one BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. There are a spread of Y–O bond distances ranging from 2.33–2.40 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 BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and faces with two YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Y3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Fe3+ atom to form distorted corner-sharing OBa3Y2Fe octahedra. The corner-sharing octahedral tilt angles are 3°.