Materials Data on PrAs2Au by Materials Project

Abstract

PrAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.06–3.30 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.81 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As3- atoms. There are one shorter (2.59 Å) and one longer (2.65 Å) As–As bond lengths.