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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaHg2 by Materials Project

NaHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na is bonded to two equivalent Na and twelve equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing NaNa2Hg12 cuboctahedra. Both Na–Na bond lengths are 3.35 Å. All Na–Hg bond lengths are 3.44 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg2 by Materials Project

Na3Hg2 crystallizes in the tetragonal P4_2/mnm 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 six equivalent Hg atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Na–Hg bond lengths are 3.40 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six equivalent Hg atoms. There are two shorter (3.19 Å) and four longer (3.34 Å) Na–Hg bond lengths. Hg is bonded in a 10-coordinate geometry to eight Na and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHg by Materials Project

NaHg is alpha iridium vanadium-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.23–3.29 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.18–3.44 Å. Hg is bonded in a 8-coordinate geometry to eight Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg by Materials Project

Na3Hg is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. There are six shorter (3.35 Å) and two longer (3.38 Å) Na–Na bond lengths. In the second Na site, Na is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Hg4 tetrahedra. There are one shorter (3.29 Å) and three longer (3.38 Å) Na–Hg bond lengths. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Hg2 by Materials Project

Na3Hg2 is Modderite-like structured and crystallizes in the tetragonal P4_2/mnm 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 Hg atoms. Both Na–Na bond lengths are 3.49 Å. There are four shorter (3.21 Å) and two longer (3.28 Å) Na–Hg bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Hg atoms. Both Na–Na bond lengths are 3.32 Å. There are two shorter (3.15 Å) and four longer (3.24 Å) Na–Hg bond lengths. In the third Na site, Na is bonded to six Na atoms to form corner-sharing NaNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. Both Na–Na bond lengths are 3.53 Å. Hg is bonded in a 6-coordinate geometry to six Na atoms.

36 MATERIALS SCIENCE↗