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Title: Materials Data on CaCuH4(CO2)4 by Materials Project

Abstract

CaCu(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.64 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23686
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; CaCuH4(CO2)4; C-Ca-Cu-H-O
OSTI Identifier:
1199661
DOI:
https://doi.org/10.17188/1199661

Citation Formats

The Materials Project. Materials Data on CaCuH4(CO2)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1199661.
The Materials Project. Materials Data on CaCuH4(CO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1199661
The Materials Project. 2017. "Materials Data on CaCuH4(CO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1199661. https://www.osti.gov/servlets/purl/1199661. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1199661,
title = {Materials Data on CaCuH4(CO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.64 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom.},
doi = {10.17188/1199661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}