DOI: 10.17188/1189890
title: Materials Data on Na2LiY(Si2O5)3 by Materials Project

description: Na2LiY(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.94 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra and edges with two equivalent YO6 octahedra. There are two shorter (2.01 Å) and two longer (2.04 Å) Li–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.24–2.28 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 a cornercorner with one NaO6 octahedra, a cornercorner with one YO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one Si4+ atom.