Materials Data on Sr2Sm2TlNi2O9 by Materials Project

Abstract

Sr2Sm2Ni2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 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 2.53–2.76 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.75 Å. Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ni–O bond distances ranging from 1.90–2.29 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Tl–O bond distances ranging from 2.13–3.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with thirteen OSr4TlNi octahedra, edges with eight OSr4TlNi octahedra, and faces with four equivalent OSr2Sm2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sm3+ and one Ni+3.50+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form distorted OSr2Tl4 octahedra that share corners with twelve OSr2Tl4 octahedra and edges with twelve OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Sm2Ni2 octahedra that share corners with eight OSr4TlNi octahedra, edges with two equivalent OSr2Sm2Ni2 octahedra, and faces with six OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 4–54°.