Materials Data on TiN2 by Materials Project

Abstract

TiN2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. There are five inequivalent N2- sites. In the first N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the third N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å.