Materials Data on KNaSi5SnW3O13 by Materials Project

Abstract

(W)3KNaSnSi5O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve tungsten molecules and one KNaSnSi5O13 framework. In the KNaSnSi5O13 framework, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.43 Å. Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si+2.40+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one K1+ and two equivalent Si+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn2+, and one Si+2.40+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sn2+, and one Si+2.40+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Sn2+, and one Si+2.40+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms.