Materials Data on Nb8Zn4C3 by Materials Project
Nb8Zn4C3 is H-Phase-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to four equivalent Zn and three C atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Nb–Zn bond lengths. There are two shorter (2.26 Å) and one longer (2.28 Å) Nb–C bond lengths. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form face-sharing CNb6 octahedra. In the second C site, C is bonded to six equivalent Nb atoms to form a mixture of face and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.