Materials Data on SrSm3(NiO4)2 by Materials Project

SrSm3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.38–2.72 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.72 Å. In the third Sm3+ site, 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. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.86–2.30 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.94–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Sm3+, and one Ni+2.50+ atom to form distorted OSrSm4Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with four OSr2Sm3Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with sixteen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Sm3+, and two Ni+2.50+ atoms to form distorted OSrSm3Ni2 octahedra that share corners with eleven OSrSm4Ni octahedra, edges with two equivalent OSrSm3Ni2 octahedra, and faces with seven OSrSm4Ni octahedra. The corner-sharing octahedra tilt angles range from 7–54°.