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Title: Materials Data on CuNi3(CO3)8 by Materials Project

Abstract

NiCu(CO2)8(NiO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NiO4 clusters and one NiCu(CO2)8 sheet oriented in the (0, 1, 0) direction. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.73 Å. O is bonded in a single-bond geometry to one Ni atom. In the NiCu(CO2)8 sheet, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.11–2.33 Å. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.37 Å. There are four inequivalent C sites. In the first 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. 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. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shortermore » (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth 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 eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ni 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 bent 150 degrees geometry to one Ni and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227004
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; CuNi3(CO3)8; C-Cu-Ni-O
OSTI Identifier:
1680765
DOI:
https://doi.org/10.17188/1680765

Citation Formats

The Materials Project. Materials Data on CuNi3(CO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680765.
The Materials Project. Materials Data on CuNi3(CO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1680765
The Materials Project. 2020. "Materials Data on CuNi3(CO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1680765. https://www.osti.gov/servlets/purl/1680765. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680765,
title = {Materials Data on CuNi3(CO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCu(CO2)8(NiO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NiO4 clusters and one NiCu(CO2)8 sheet oriented in the (0, 1, 0) direction. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.73 Å. O is bonded in a single-bond geometry to one Ni atom. In the NiCu(CO2)8 sheet, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.11–2.33 Å. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.37 Å. There are four inequivalent C sites. In the first 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. 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. In the third 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. In the fourth 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 eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ni 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 bent 150 degrees geometry to one Ni and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom.},
doi = {10.17188/1680765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}