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Title: Materials Data on ZnHC4O3 by Materials Project

Abstract

CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.

Publication Date:
Other Number(s):
mp-1093996
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnHC4O3; C-H-O-Zn
OSTI Identifier:
1652994
DOI:
https://doi.org/10.17188/1652994

Citation Formats

The Materials Project. Materials Data on ZnHC4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652994.
The Materials Project. Materials Data on ZnHC4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1652994
The Materials Project. 2020. "Materials Data on ZnHC4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1652994. https://www.osti.gov/servlets/purl/1652994. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652994,
title = {Materials Data on ZnHC4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.},
doi = {10.17188/1652994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}