Materials Data on Na3Cl by Materials Project
Na3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of face and corner-sharing NaNa12 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.90 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cl atoms. All Na–Cl bond lengths are 3.04 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
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