Materials Data on BaNa(FeAs)4 by Materials Project
NaBa(FeAs)4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Na–As bond lengths are 3.34 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Ba–As bond lengths are 3.34 Å. Fe+2.25+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms.