Materials Data on K2CuS(ClO2)2 by Materials Project
K2CuS(O2Cl)2 crystallizes in the orthorhombic Pnma 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 2.79–2.90 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.28 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- and two Cl1- atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) K–O bond lengths. There are one shorter (3.23 Å) and one longer (3.26 Å) K–Cl bond lengths. Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Cu–Cl bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Cu2+ atom.
- 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:
- 1271564
- Report Number(s):
- mp-560601
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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