Materials Data on Ca2TiN2 by Materials Project

Abstract

Ca2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.52–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.60 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (1.92 Å) and one longer (2.11 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–18°.