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

Abstract

MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1222244
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; MnCu(CO3)4; C-Cu-Mn-O
OSTI Identifier:
1685630
DOI:
https://doi.org/10.17188/1685630

Citation Formats

The Materials Project. Materials Data on MnCu(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685630.
The Materials Project. Materials Data on MnCu(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685630
The Materials Project. 2020. "Materials Data on MnCu(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685630. https://www.osti.gov/servlets/purl/1685630. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685630,
title = {Materials Data on MnCu(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.},
doi = {10.17188/1685630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}