Materials Data on Sr3Ca(FeO3)4 by Materials Project

Abstract

Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.