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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Ir by Materials Project

Na3Ir is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Ir atoms. All Na–Ir bond lengths are 3.10 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Ir atoms. All Na–Ir bond lengths are 3.16 Å. Ir is bonded to twelve Na atoms to form a mixture of face, edge, and corner-sharing IrNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ir(NO2)6 by Materials Project

Ir(Na(NO2)2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three iridium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.40 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗