DOE OSTI2020
Hg(SbS2)2(SbS2)2 is Stibnite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg(SbS2)2 sheets oriented in the (1, 0, 0) direction and two SbS2 sheets oriented in the (1, 0, 0) direction. In each Hg(SbS2)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.44 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.45 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Sb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Sb+3.50+ atoms. In each SbS2 sheet, there are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–3.00 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–3.02 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb+3.50+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb+3.50+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb+3.50+ atoms.