Materials Data on NbCrS5 by Materials Project
NbCrS5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrS5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.63 Å. Cr5+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.29–2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb5+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing SNb3Cr trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom.