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Title: Materials Data on Ca(InCu)6 by Materials Project

Abstract

Ca(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.54 Å) and eight longer (3.56 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.12–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.83 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, four equivalent Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.77–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Ca, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In ismore » bonded in a 10-coordinate geometry to one Ca and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Ca and six Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227648
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; Ca(InCu)6; Ca-Cu-In
OSTI Identifier:
1695442
DOI:
https://doi.org/10.17188/1695442

Citation Formats

The Materials Project. Materials Data on Ca(InCu)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695442.
The Materials Project. Materials Data on Ca(InCu)6 by Materials Project. United States. doi:https://doi.org/10.17188/1695442
The Materials Project. 2020. "Materials Data on Ca(InCu)6 by Materials Project". United States. doi:https://doi.org/10.17188/1695442. https://www.osti.gov/servlets/purl/1695442. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695442,
title = {Materials Data on Ca(InCu)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.54 Å) and eight longer (3.56 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.12–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.83 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, four equivalent Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.77–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Ca, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Ca and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Ca and six Cu atoms.},
doi = {10.17188/1695442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}