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Title: Materials Data on ZnCu(CO3)4 by Materials Project

Abstract

Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are fourmore » inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199580
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; ZnCu(CO3)4; C-Cu-O-Zn
OSTI Identifier:
1691427
DOI:
https://doi.org/10.17188/1691427

Citation Formats

The Materials Project. Materials Data on ZnCu(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691427.
The Materials Project. Materials Data on ZnCu(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1691427
The Materials Project. 2020. "Materials Data on ZnCu(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1691427. https://www.osti.gov/servlets/purl/1691427. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691427,
title = {Materials Data on ZnCu(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.},
doi = {10.17188/1691427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}