Materials Data on UFeAs2 by Materials Project

Abstract

UFeAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.92 Å) and four longer (3.01 Å) U–As bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.41 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent Fe3+ atoms.