Materials Data on YSiNO2 by Materials Project

Abstract

YSiO2N crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.39 Å. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded to two equivalent N3- and six O2- atoms to form distorted YN2O6 hexagonal bipyramids that share corners with two equivalent SiN2O2 tetrahedra and edges with four SiN2O2 tetrahedra. Both Y–N bond lengths are 2.43 Å. There are a spread of Y–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one YN2O6 hexagonal bipyramid, corners with two SiN2O2 tetrahedra, and an edgeedge with one YN2O6 hexagonal bipyramid. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN2O2 tetrahedra and edges with two equivalent YN2O6 hexagonal bipyramids. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Y3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three 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.