Materials Data on Si3Sb2O9 by Materials Project

Abstract

Si3Sb2O9 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Si3Sb2O9 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb3+ atom.