Materials Data on TbAs2Au by Materials Project

Abstract

TbAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Tb–As bond distances ranging from 2.94–3.14 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Tb–As bond distances ranging from 2.94–3.14 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.73 Å) and two longer (2.97 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.74 Å) and two longer (2.96 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 Tb3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Tb3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.63–3.06 Å.