Materials Data on Ti2InN by Materials Project

Abstract

Ti2InN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent In and three equivalent N atoms. All Ti–In bond lengths are 3.00 Å. All Ti–N bond lengths are 2.10 Å. In is bonded to six equivalent Ti and six equivalent In atoms to form distorted InTi6In6 cuboctahedra that share corners with six equivalent InTi6In6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent InTi6In6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent InTi6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All In–In bond lengths are 3.11 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent InTi6In6 cuboctahedra, edges with six equivalent InTi6In6 cuboctahedra, and edges with six equivalent NTi6 octahedra.