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Materials Data on KHgC3(SN)3 by Materials Project

KHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 2.93–3.07 Å. The K–S bond length is 3.62 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on KHgC3(SN)3 by Materials Project

KHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. The K–S bond length is 3.69 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗