Materials Data on Hg3(SCl)2 by Materials Project
Hg3S2Cl2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Hg48S32Cl31 framework. In the Hg48S32Cl31 framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form distorted corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are one shorter (2.79 Å) and two longer (3.21 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.54 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1654902
- Report Number(s):
- mp-1198863
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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