Materials Data on SiP3RuO11 by Materials Project

Abstract

RuP3SiO11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ru–O bond lengths are 2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.