Materials Data on LaTcN3 by Materials Project

Abstract

LaTcN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent TcN6 octahedra. There are a spread of La–N bond distances ranging from 2.55–3.07 Å. Tc6+ is bonded to six equivalent N3- atoms to form TcN6 octahedra that share corners with six equivalent TcN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Tc–N bond lengths are 2.00 Å. N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Tc6+ atoms.