Materials Data on SrSmCoO4 by Materials Project

SrSmCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Co3+ atoms to form distorted OSr2Sm2Co2 octahedra that share corners with fourteen OSr2Sm3Co octahedra, edges with two equivalent OSr2Sm2Co2 octahedra, and faces with eight OSr2Sm3Co octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Sm3+, and one Co3+ atom to form distorted OSr2Sm3Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Sm3+, and one Co3+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.