Materials Data on NaAlSiO4 by Materials Project

Abstract

NaAlSiO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. 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 1.62–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom.