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DOE OSTI2020

Materials Data on RbHgC3(SN)3 by Materials Project

RbHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of Rb–N bond distances ranging from 3.08–3.18 Å. The Rb–S bond length is 3.68 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 1.65 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 Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ 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 Rb1+, 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↗

DOE OSTI2020

Materials Data on RbHgC3(NO)3 by Materials Project

RbHgC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Rb–N bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.07 Å. Hg2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Hg–N bond distances ranging from 2.14–3.03 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗