Materials Data on CuH9CSN4Cl3O by Materials Project
CuCN4H3SClH2H2O(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two hydrogen molecules, two water molecules, and two CuCN4H3SCl clusters. In each CuCN4H3SCl cluster, Cu2+ is bonded in a distorted trigonal planar geometry to one N2-, one S2-, and one Cl1- atom. The Cu–N bond length is 1.83 Å. The Cu–S bond length is 2.22 Å. The Cu–Cl bond length is 2.44 Å. C4+ is bonded in a linear geometry to two N2- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. The N–N bond length is 1.24 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the third N2- site, N2- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. In the fourth N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.34 Å. S2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ 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:
- 1286203
- Report Number(s):
- mp-706528
- Country of Publication:
- United States
- Language:
- English
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