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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg3AsS4Br by Materials Project

Hg3AsS4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are one shorter (2.50 Å) and two longer (2.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.04 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3As8(S4Br3)2 by Materials Project

(HgBr2)2HgAs8(S4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mercuric bromide molecules and two HgAs8(S4Br)2 clusters. In each HgAs8(S4Br)2 cluster, Hg2+ is bonded in a distorted linear geometry to four S2- and two equivalent Br1- atoms. There are two shorter (3.29 Å) and two longer (3.35 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 2.50 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.27 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗