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Title: Materials Data on Ca2CuH6(CO2)6 by Materials Project

Abstract

Ca2Cu(HCOO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. There are three 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. In the third C2+ site, C2+ is bonded in amore » 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 three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six 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 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-709019
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; Ca2CuH6(CO2)6; C-Ca-Cu-H-O
OSTI Identifier:
1286564
DOI:
10.17188/1286564

Citation Formats

The Materials Project. Materials Data on Ca2CuH6(CO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286564.
The Materials Project. Materials Data on Ca2CuH6(CO2)6 by Materials Project. United States. doi:10.17188/1286564.
The Materials Project. 2020. "Materials Data on Ca2CuH6(CO2)6 by Materials Project". United States. doi:10.17188/1286564. https://www.osti.gov/servlets/purl/1286564. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286564,
title = {Materials Data on Ca2CuH6(CO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Cu(HCOO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. There are three 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. In the third 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 three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six 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 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C2+ atom.},
doi = {10.17188/1286564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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