Materials Data on Nb6C5 by Materials Project
Nb6C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NbC5 square pyramids. There are a spread of Nb–C bond distances ranging from 2.12–2.25 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NbC5 square pyramids. There are a spread of Nb–C bond distances ranging from 2.15–2.29 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the third C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.