U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnH6C12O5 by Materials Project
Abstract
(C)6ZnC2H2O5(CH)4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of twenty-four methane molecules; sixteen methane molecules; and two ZnC2H2O5 ribbons oriented in the (1, 0, 0) direction. In each ZnC2H2O5 ribbon, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. C+0.17+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. 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 distorted bent 120 degrees geometry to one Zn2+ and one C+0.17+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.17+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1120812
- 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; ZnH6C12O5; C-H-O-Zn
- OSTI Identifier:
- 1689188
- DOI:
- https://doi.org/10.17188/1689188
Citation Formats
The Materials Project. Materials Data on ZnH6C12O5 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1689188.
The Materials Project. Materials Data on ZnH6C12O5 by Materials Project. United States. doi:https://doi.org/10.17188/1689188
The Materials Project. 2018.
"Materials Data on ZnH6C12O5 by Materials Project". United States. doi:https://doi.org/10.17188/1689188. https://www.osti.gov/servlets/purl/1689188. Pub date:Tue Oct 30 00:00:00 EDT 2018
@article{osti_1689188,
title = {Materials Data on ZnH6C12O5 by Materials Project},
author = {The Materials Project},
abstractNote = {(C)6ZnC2H2O5(CH)4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of twenty-four methane molecules; sixteen methane molecules; and two ZnC2H2O5 ribbons oriented in the (1, 0, 0) direction. In each ZnC2H2O5 ribbon, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. C+0.17+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. 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 distorted bent 120 degrees geometry to one Zn2+ and one C+0.17+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C+0.17+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.},
doi = {10.17188/1689188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}