Materials Data on LaAs2Au by Materials Project

Abstract

LaAuAs2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) La–As bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) La–As bond lengths. Au3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing AuAs4 tetrahedra. All Au–As bond lengths are 2.77 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms. In the third As3- site, As3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent As3- atoms. All As–As bond lengths are 2.94 Å. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent As3- atoms. In the fifth As3- site, As3- is bonded in a distorted body-centered cubic geometry to four equivalent La3+ and four equivalent As3- atoms. All As–As bond lengths are 2.94 Å. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent As3- atoms.