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Title: Materials Data on Ca3(Cu2Sn)4 by Materials Project

Abstract

Ca3(Cu2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.13–3.62 Å. There are a spread of Ca–Sn bond distances ranging from 3.25–3.39 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, seven Cu, and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.82 Å. There are one shorter (2.68 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with six equivalent SnCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ca, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.70–2.89 Å. Inmore » the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Ca and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.77 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four Cu atoms. In the second Sn site, Sn is bonded to four equivalent Ca and eight Cu atoms to form SnCa4Cu8 cuboctahedra that share a cornercorner with one CuCu9Sn3 cuboctahedra, corners with four equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with eight equivalent SnCa4Cu8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-570710
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; Ca3(Cu2Sn)4; Ca-Cu-Sn
OSTI Identifier:
1275872
DOI:
10.17188/1275872

Citation Formats

The Materials Project. Materials Data on Ca3(Cu2Sn)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275872.
The Materials Project. Materials Data on Ca3(Cu2Sn)4 by Materials Project. United States. doi:10.17188/1275872.
The Materials Project. 2020. "Materials Data on Ca3(Cu2Sn)4 by Materials Project". United States. doi:10.17188/1275872. https://www.osti.gov/servlets/purl/1275872. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1275872,
title = {Materials Data on Ca3(Cu2Sn)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(Cu2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.13–3.62 Å. There are a spread of Ca–Sn bond distances ranging from 3.25–3.39 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, seven Cu, and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.82 Å. There are one shorter (2.68 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with six equivalent SnCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ca, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.70–2.89 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Ca and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.77 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four Cu atoms. In the second Sn site, Sn is bonded to four equivalent Ca and eight Cu atoms to form SnCa4Cu8 cuboctahedra that share a cornercorner with one CuCu9Sn3 cuboctahedra, corners with four equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with eight equivalent SnCa4Cu8 cuboctahedra.},
doi = {10.17188/1275872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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