Materials Data on Ta5Si3N by Materials Project
Ta5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Ta–Si bond distances ranging from 2.63–2.99 Å. Both Ta–N bond lengths are 2.22 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing TaSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ta–Si bond lengths are 2.64 Å. Si4- is bonded in a 9-coordinate geometry to nine Ta3+ atoms. N3- is bonded to six equivalent Ta3+ atoms to form face-sharing NTa6 octahedra.
36 MATERIALS SCIENCE↗