Materials Data on SrTiN2 by Materials Project

Abstract

SrTiN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are one shorter (2.62 Å) and four longer (2.76 Å) Sr–N bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.84 Å) and four longer (2.06 Å) Ti–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Sr2+ and one Ti4+ atom to form distorted NSr5Ti octahedra that share corners with four equivalent NSr5Ti octahedra, corners with four equivalent NTi4 trigonal pyramids, and edges with eight equivalent NSr5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the second N3- site, N3- is bonded to four equivalent Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four equivalent NSr5Ti octahedra, corners with four equivalent NTi4 trigonal pyramids, and edges with four equivalent NTi4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.