Materials Data on Sr3Y2FeCu3BiO12 by Materials Project

Abstract

Sr3Y2FeCu3BiO12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with three equivalent FeO5 square pyramids, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.13–2.24 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, and a faceface with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Y–O bond distances ranging from 2.17–2.43 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent CuO6 octahedra and corners with three equivalent YO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO6 octahedra, corners with two equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, edges with two equivalent CuO5 trigonal bipyramids, and a faceface with one YO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent YO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+, one Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Y3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Y3+, one Cu2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+, one Y3+, one Fe3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Y3+, and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, one Cu2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Y3+, and one Cu2+ atom.