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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCu3 by Materials Project

NaCu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing NaCu12 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.72 Å) Na–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Na atoms to form a mixture of distorted edge and corner-sharing CuNa4 cuboctahedra. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu3 by Materials Project

NaCu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing NaCu12 cuboctahedra. All Na–Cu bond lengths are 2.71 Å. Cu is bonded in a distorted square co-planar geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu3(RuO3)4 by Materials Project

NaCu3Ru4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent RuO6 octahedra. All Na–O bond lengths are 2.66 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 2.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ru5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗