Materials Data on Na2Cr4O13 by Materials Project

Abstract

Na2Cr4O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.06 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.84 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.77 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.82 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom.