Materials Data on Ba2Tl2O5 by Materials Project
Tl2Ba2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.17 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra and corners with two equivalent TlO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–O bond distances ranging from 2.11–2.48 Å. In the second Tl3+ site, Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent TlO6 octahedra and corners with two equivalent TlO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tl–O bond distances ranging from 2.14–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Tl3+ atoms to form distorted corner-sharing OBa2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Tl3+ atoms.