Materials Data on CdH12C2S2(N3Cl2)2 by Materials Project
CdC2H12S2(N3Cl2)2 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdC2H12S2(N3Cl2)2 clusters. Cd2+ is bonded in an octahedral geometry to two equivalent S2- and four Cl1- atoms. Both Cd–S bond lengths are 2.73 Å. All Cd–Cl bond lengths are 2.66 Å. C4+ is bonded in a distorted trigonal planar geometry to two N+2.33- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.70 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ 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:
- 1733849
- Report Number(s):
- mp-1197904
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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