Materials Data on Sr2Y4Fe2Cu2O13 by Materials Project

Abstract

Sr2Y4Fe2Cu2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.93 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 a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.46 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 2.27–2.50 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Fe3+, and one Cu2+ atom to form distorted OY2FeCu tetrahedra that share corners with six OY4 tetrahedra and edges with two equivalent OSr2Y2FeCu octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom to form distorted OSr2Y2FeCu octahedra that share corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2FeCu octahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2FeCu octahedra, corners with six OY4 tetrahedra, and edges with three OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY2FeCu tetrahedra, edges with two equivalent OSr2Y2FeCu octahedra, and edges with two equivalent OY4 tetrahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Cu2+ atom.