Materials Data on Na4Zr2(SiO4)3 by Materials Project

Abstract

Na4Zr2Si3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.52 Å) Na–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.