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DOE OSTI2020

Materials Data on Nb3(BiS3)2 by Materials Project

Nb3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Bi3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb6BiS8 by Materials Project

Nb6BiS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Bi–S bond lengths are 3.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.17+ and one Bi3+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.17+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗