Ti2N2Se crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent Se(1) atoms. N(1) is bonded to four equivalent Ti(1) atoms to form NTi4 trigonal pyramids that share corners with six equivalent Se(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 trigonal pyramids, edges with three equivalent Se(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-45°. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 octahedra that share corners with twelve equivalent N(1)Ti4 trigonal pyramids, edges with six equivalent Se(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 trigonal pyramids.
Ti2N2Se crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent Se(1) atoms. There are three shorter (2.01 Å) and one longer (2.05 Å) Ti(1)-N(1) bond length. All Ti(1)-Se(1) bond lengths are 2.82 Å. N(1) is bonded to four equivalent Ti(1) atoms to form NTi4 trigonal pyramids that share corners with six equivalent Se(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 trigonal pyramids, edges with three equivalent Se(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-45°. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 octahedra that share corners with twelve equivalent N(1)Ti4 trigonal pyramids, edges with six equivalent Se(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 trigonal pyramids.