Materials Data on Rb3NaV4H2O13 by Materials Project

Abstract

Rb3NaV4H2O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.90–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.95 Å) and four longer (3.08 Å) Rb–O bond lengths. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Na1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Na1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V5+ atoms.