Materials Data on ZnH24Au2C12S8(NCl)4 by Materials Project
Au2ZnC12H24S8(NCl)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Au2ZnC12H24S8(NCl)4 ribbons oriented in the (1, 0, 1) direction. Au1- is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Au–S bond distances ranging from 2.37–2.39 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.33 Å) Zn–Cl bond lengths. There are six inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.67+ site, C+0.67+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.73 Å. In the third C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.67+ site, C+0.67+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. Both C–S bond lengths are 1.73 Å. In the sixth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Au1-, one C+0.67+, and one Cl1- atom. The S–Cl bond length is 3.65 Å. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Au1- and one C+0.67+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Au1- and one C+0.67+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Au1-, one C+0.67+, and one Cl1- atom. The S–Cl bond length is 3.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one S2- atom.
- 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:
- 1744301
- Report Number(s):
- mp-1194676
- Country of Publication:
- United States
- Language:
- English
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