Materials Data on NbCrSi by Materials Project
CrNbSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with ten equivalent NbSi5 square pyramids, corners with six equivalent CrSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with six equivalent CrSi4 tetrahedra. There are four shorter (2.62 Å) and one longer (2.69 Å) Nb–Si bond lengths. Cr2+ is bonded to four Si4- atoms to form distorted CrSi4 tetrahedra that share corners with six equivalent NbSi5 square pyramids, corners with ten equivalent CrSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with two equivalent CrSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nb2+ and six equivalent Cr2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Nb2+ and three equivalent Cr2+ atoms.