Materials Data on TiZnN2 by Materials Project

Abstract

TiZnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four equivalent TiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Ti–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent TiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.