Materials Data on Rb10Si6O17 by Materials Project

Abstract

Rb10Si6O17 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.24 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.28 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.34 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.55 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.