Materials Data on Sr3Nd(CoO4)2 by Materials Project

Abstract

Sr3Nd(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr4NdCo octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Co+3.50+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Co+3.50+ atoms to form distorted OSr3NdCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3NdCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 4–57°.