Materials Data on LaYFe2(AsO)2 by Materials Project

Abstract

LaYFe2(AsO)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All La–As bond lengths are 3.40 Å. All La–O bond lengths are 2.40 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Y–As bond lengths are 3.43 Å. All Y–O bond lengths are 2.29 Å. Fe2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Fe2+ atoms. O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OLa2Y2 tetrahedra.