Materials Data on K2Hg2SCl4O3 by Materials Project
K2Hg2SO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. There are two shorter (2.88 Å) and two longer (2.99 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.31–3.62 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.62–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.28–3.78 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.48–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Hg–Cl bond distances ranging from 2.37–3.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and four Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClKHg4 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four K1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two 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:
- 1270650
- Report Number(s):
- mp-559061
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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