Materials Data on KTaN2 by Materials Project
KTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.95 Å) Ta–N bond length. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.