Materials Data on CuAuSe4 by Materials Project
AuCuSe4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AuCuSe4 sheet oriented in the (0, 0, 1) direction. Au5+ is bonded in a square co-planar geometry to four Se2- atoms. All Au–Se bond lengths are 2.53 Å. Cu3+ is bonded in a distorted trigonal pyramidal geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Au5+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Au5+ and one Cu3+ atom.