Materials Data on NaAuSe2 by Materials Project
NaAuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Na–Se bond distances ranging from 2.98–3.19 Å. Au3+ is bonded in a distorted rectangular see-saw-like geometry to five Se2- atoms. There are a spread of Au–Se bond distances ranging from 2.50–3.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Au3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Au3+ atoms.