Materials Data on AlTlSiO4 by Materials Project

Abstract

TlAlSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–2.89 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom.