Materials Data on RbPO3 by Materials Project

Abstract

RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.