Materials Data on SrSmNiO4 by Materials Project

SmSrNiO4 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 2.40–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.75 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.90–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Sm3+, and one Ni3+ atom to form distorted OSr2Sm3Ni octahedra that share corners with seventeen OSr2Sm2Ni2 octahedra, edges with eight OSr2Sm3Ni octahedra, and faces with four equivalent OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Sm3+, and one Ni3+ atom to form distorted OSr3Sm2Ni octahedra that share corners with seventeen OSr2Sm2Ni2 octahedra, edges with eight OSr2Sm3Ni octahedra, and faces with four equivalent OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.