Materials Data on TiCu2N3 by Materials Project

Abstract

TiCu2N3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ti–N bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Cu–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu+2.50+ atoms. In the second N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Cu+2.50+ atoms to form corner-sharing NTi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.