Materials Data on KSr2Nb4FeO15 by Materials Project

Abstract

KSr2Nb4FeO15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.79–2.92 Å. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Nb atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and two equivalent Nb atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Nb atoms. In the fourth O site, O is bonded in a square co-planar geometry to two equivalent Sr and two equivalent Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Nb, and one Fe atom.