Materials Data on NaY(SiO3)2 by Materials Project

Abstract

NaYSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.03 Å. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.54 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 YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Y3+, and one Si4+ atom.