Materials Data on Sr2La2TlNi2O9 by Materials Project

Abstract

Tl(La2Sr2)Ni2O9 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 2.50–2.80 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.93–2.26 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.11–3.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ni+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form distorted OSr2Tl4 octahedra that share corners with twelve OSr2La2Ni2 octahedra and edges with twelve OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the third O2- site, O2- is bonded to five equivalent La3+ and one Ni+3.50+ atom to form distorted OLa5Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight equivalent OLa5Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the fourth 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 fourteen OSr2La2Ni2 octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°.