Materials Data on ZnH6C2(NCl2)2 by Materials Project
Abstract
CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-698419
- 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; ZnH6C2(NCl2)2; C-Cl-H-N-Zn
- OSTI Identifier:
- 1285348
- DOI:
- https://doi.org/10.17188/1285348
Citation Formats
The Materials Project. Materials Data on ZnH6C2(NCl2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285348.
The Materials Project. Materials Data on ZnH6C2(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285348
The Materials Project. 2020.
"Materials Data on ZnH6C2(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285348. https://www.osti.gov/servlets/purl/1285348. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285348,
title = {Materials Data on ZnH6C2(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- atom.},
doi = {10.17188/1285348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}