Materials Data on Ba2Fe4AsP3 by Materials Project

Abstract

Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms.