Materials Data on ZnH8C4(NO3)2 by Materials Project
Abstract
ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-601243
- 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; ZnH8C4(NO3)2; C-H-N-O-Zn
- OSTI Identifier:
- 1277318
- DOI:
- https://doi.org/10.17188/1277318
Citation Formats
The Materials Project. Materials Data on ZnH8C4(NO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277318.
The Materials Project. Materials Data on ZnH8C4(NO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277318
The Materials Project. 2020.
"Materials Data on ZnH8C4(NO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277318. https://www.osti.gov/servlets/purl/1277318. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1277318,
title = {Materials Data on ZnH8C4(NO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnH6(CO2)3CN2H2 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of four diaziridine molecules; four hydrogen molecules; and two ZnH6(CO2)3 ribbons oriented in the (0, 1, 0) direction. In each ZnH6(CO2)3 ribbon, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Zn–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.12 Å. Both C–O bond lengths are 1.39 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one C2+ atom.},
doi = {10.17188/1277318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}