Materials Data on Rb2Cr3O10 by Materials Project

Abstract

Rb2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.38 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.74 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Cr6+ atoms.