Materials Data on HoCuAs2 by Materials Project

Abstract

HoCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.93 Å) and four longer (3.03 Å) Ho–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent As2- atoms. All As–As bond lengths are 2.76 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Cu1+ atoms.