Materials Data on Ni9BiTeS8 by Materials Project
Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni+1.89+ sites. In the first Ni+1.89+ site, Ni+1.89+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.31 Å. In the second Ni+1.89+ site, Ni+1.89+ is bonded to one Te2- and four S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiTeS4 square pyramids. The Ni–Te bond length is 2.70 Å. There are two shorter (2.24 Å) and two longer (2.32 Å) Ni–S bond lengths. Bi1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.81 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.89+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.89+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ni+1.89+ and one Bi1+ atom.