Materials Data on KBa4(FeAs)10 by Materials Project

Abstract

KBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. All K–As bond lengths are 3.43 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.47 Å. There are three 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 two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second 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 one shorter (2.31 Å) and three longer (2.32 Å) Fe–As bond lengths. In the third Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Ba2+ and four Fe+2.10+ atoms.