Materials Data on Er2NiAs2 by Materials Project

Abstract

Er2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 2.90 Å. There are three shorter (2.87 Å) and three longer (3.04 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.13 Å. There are three shorter (2.90 Å) and three longer (2.99 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms. In the second As site, As is bonded to six Er atoms to form edge-sharing AsEr6 octahedra.