Materials Data on Na3IrN2 by Materials Project

Abstract

Na3IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.88 Å. Ir3+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.80 Å) and one longer (1.92 Å) Ir–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Ir3+ atom to form distorted edge-sharing NNa5Ir octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+, one Ir3+, and one N3- atom. The N–N bond length is 1.23 Å.