Materials Data on Sr2Pr2TlNi2O9 by Materials Project

Abstract

Sr2Pr2Ni2TlO9 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 2.53–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.77 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.12–3.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the second 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 OSr4TlNi octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2Pr2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to five equivalent Pr3+ and one Ni+3.50+ atom to form distorted OPr5Ni octahedra that share corners with seventeen OSr4TlNi octahedra, edges with eight equivalent OPr5Ni octahedra, and faces with four equivalent OSr2Pr2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Pr2Ni2 octahedra that share corners with fourteen OSr2Tl4 octahedra, edges with two equivalent OSr2Pr2Ni2 octahedra, and faces with eight OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 5–54°.