Materials Data on CdH8C4(NCl)2 by Materials Project
Abstract
CdC4H8(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CdC4H8(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.46 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C+0.50- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204467
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CdH8C4(NCl)2; C-Cd-Cl-H-N
- OSTI Identifier:
- 1750160
- DOI:
- https://doi.org/10.17188/1750160
Citation Formats
The Materials Project. Materials Data on CdH8C4(NCl)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1750160.
The Materials Project. Materials Data on CdH8C4(NCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1750160
The Materials Project. 2020.
"Materials Data on CdH8C4(NCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1750160. https://www.osti.gov/servlets/purl/1750160. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1750160,
title = {Materials Data on CdH8C4(NCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC4H8(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CdC4H8(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CdN2Cl4 octahedra. Both Cd–N bond lengths are 2.46 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C+0.50- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1750160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}