Materials Data on SmAs2Au by Materials Project

SmAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.21 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-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 distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 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 Sm3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four Sm3+ and three equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.59–2.98 Å.