Materials Data on CdH4CN2Cl2O by Materials Project
CdCN2H4OCl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdCN2H4OCl2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.82 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
- 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:
- 1285093
- Report Number(s):
- mp-697033
- Country of Publication:
- United States
- Language:
- English
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