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Title: Materials Data on CuCO3 by Materials Project

Abstract

CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-760536
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; CuCO3; C-Cu-O
OSTI Identifier:
1291666
DOI:
10.17188/1291666

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291666.
Persson, Kristin, & Project, Materials. Materials Data on CuCO3 by Materials Project. United States. doi:10.17188/1291666.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuCO3 by Materials Project". United States. doi:10.17188/1291666. https://www.osti.gov/servlets/purl/1291666. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291666,
title = {Materials Data on CuCO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.},
doi = {10.17188/1291666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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