Materials Data on NaNbS6 by Materials Project

Abstract

NaNbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.39 Å. Nb5+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Nb–S bond distances ranging from 2.51–2.75 Å. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. The S–S bond length is 2.08 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom. In the fourth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one S1- atom. The S–S bond length is 2.06 Å. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb5+, and one S1- atom.