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DOE OSTI2020

Materials Data on Na3Cl2 by Materials Project

Na3Cl2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Na3Cl2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.05 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Cl atoms. All Na–Cl bond lengths are 3.00 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3Cl2 by Materials Project

Na3Cl2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Cl atoms. Both Na–Na bond lengths are 3.36 Å. There are a spread of Na–Cl bond distances ranging from 2.95–3.23 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.13 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to ten Na atoms. Both Na–Na bond lengths are 3.71 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

36 MATERIALS SCIENCE↗