Materials Data on CsAlSiO4 by Materials Project

Abstract

CsAlSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.74 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 1.74–1.77 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 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Cs1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Al3+, and one Si4+ atom.