Materials Data on Te2Au by Materials Project

Abstract

AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.