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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgSN3 by Materials Project

HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Hg by Materials Project

HgSn3 is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded to twelve equivalent Sn atoms to form HgSn12 cuboctahedra that share corners with six equivalent HgSn12 cuboctahedra, corners with twelve equivalent SnSn8Hg4 cuboctahedra, edges with eighteen equivalent SnSn8Hg4 cuboctahedra, faces with eight equivalent HgSn12 cuboctahedra, and faces with twelve equivalent SnSn8Hg4 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Hg–Sn bond lengths. Sn is bonded to four equivalent Hg and eight equivalent Sn atoms to form SnSn8Hg4 cuboctahedra that share corners with four equivalent HgSn12 cuboctahedra, corners with fourteen equivalent SnSn8Hg4 cuboctahedra, edges with six equivalent HgSn12 cuboctahedra, edges with twelve equivalent SnSn8Hg4 cuboctahedra, faces with four equivalent HgSn12 cuboctahedra, and faces with sixteen equivalent SnSn8Hg4 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.34–3.43 Å.

36 MATERIALS SCIENCE↗