Materials Data on Ba4Na(FeAs)10 by Materials Project

Abstract

NaBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.37 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.43 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe+2.10+ atoms.