Materials Data on BaTl2O4 by Materials Project

Abstract

Tl2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.92 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.30–2.38 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tl–O bond distances ranging from 2.23–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tl3+ atoms.