Materials Data on YSiNO2 by Materials Project

Abstract

YSiO2N crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic 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 2.26–2.70 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.40 Å. There are two shorter (2.30 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.72 Å. Both Si–O bond lengths are 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two 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.