Materials Data on Sr4TlFe2O9 by Materials Project

Abstract

TlSr4Fe2O9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one TlO5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.93–2.44 Å. Tl is bonded to five O atoms to form distorted TlO5 square pyramids that share corners with two equivalent FeO6 octahedra and corners with six equivalent TlO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. There are four inequivalent O sites. In the first O site, O is bonded to five equivalent Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the second O site, O is bonded to two equivalent Sr and three equivalent Tl atoms to form distorted OSr2Tl3 square pyramids that share corners with ten OSr4TlFe octahedra, corners with six equivalent OSr2Tl3 square pyramids, and edges with six equivalent OSr4TlFe octahedra. The corner-sharing octahedra tilt angles range from 42–93°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Tl atom to form distorted OSr4TlFe octahedra that share corners with fourteen OSr5Fe octahedra, a cornercorner with one OSr2Tl3 square pyramid, edges with four equivalent OSr4TlFe octahedra, edges with three equivalent OSr2Tl3 square pyramids, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr5Fe octahedra, corners with two equivalent OSr2Tl3 square pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 10–56°.