Materials Data on Sr3Nd(FeO4)2 by Materials Project

Abstract

Sr3Nd(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 2.49–2.76 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 2.47–2.78 Å. In the third 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 2.41–2.77 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr4NdFe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Nd, and one Fe atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Nd, and one Fe atom to form distorted OSr3Nd2Fe octahedra that share corners with seventeen OSr3NdFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3NdFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Nd, and two Fe atoms to form distorted OSr3NdFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3NdFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 2–58°.