Materials Data on Na4Sr(SiO3)3 by Materials Project

Abstract

Na4Sr(SiO3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.50–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.98 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Na1+, one Sr2+, and two equivalent Si4+ atoms.