DOI: 10.17188/1721224
title: Materials Data on NaAl3Si3O11 by Materials Project

description: NaAl3Si3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.04 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.69–2.10 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.70–2.11 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms.