Materials Data on Ca4YFe5O13 by Materials Project

Abstract

Ca4YFe5O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.82 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent OCa2Fe2 tetrahedra and a cornercorner with one OCaY2Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Y3+, and two equivalent Fe3+ atoms to form distorted OCaY2Fe2 trigonal bipyramids that share a cornercorner with one OCa2Fe2 tetrahedra, corners with two equivalent OCaY2Fe2 trigonal bipyramids, corners with four equivalent OY2Fe2 trigonal pyramids, edges with three equivalent OCaY2Fe2 trigonal bipyramids, and an edgeedge with one OY2Fe2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 trigonal pyramids that share corners with eight equivalent OCaY2Fe2 trigonal bipyramids, corners with two equivalent OY2Fe2 trigonal pyramids, and edges with two equivalent OCaY2Fe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Fe3+ atoms.