Materials Data on Y2Si3N4O3 by Materials Project

Abstract

Y2Si3O3N4 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.40 Å) and two longer (2.70 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.70 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. N3- is bonded in a 2-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 equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms.