Materials Data on K2HgS(ClO2)2 by Materials Project
K2HgS(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.36 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. The K–Cl bond length is 3.26 Å. Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 square pyramids. There are a spread of Hg–Cl bond distances ranging from 2.47–3.39 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK2Hg3 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two equivalent Hg2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1680242
- Report Number(s):
- mp-1189153
- Country of Publication:
- United States
- Language:
- English
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