Materials Data on Y2SiO5 by Materials Project

Y2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.65 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent YO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 hexagonal pyramids and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Y3+ and one Si4+ atom.