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Title: Materials Data on Ca7Ni4Sn13 by Materials Project

Abstract

Ca7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ca–Ni bond lengths are 3.44 Å. There are a spread of Ca–Sn bond distances ranging from 3.21–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Ca–Ni bond lengths are 3.40 Å. There are eight shorter (3.29 Å) and four longer (3.44 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to ten Sn atoms. There are four shorter (3.37 Å) and six longer (3.60 Å) Ca–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to three Ca and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ca, one Ni, and two Sn atoms. There are one shorter (2.91 Å) and one longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site,more » Sn is bonded in a 12-coordinate geometry to five Ca, two equivalent Ni, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ca and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded to eight equivalent Ca and four equivalent Sn atoms to form face-sharing SnCa8Sn4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-31158
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; Ca7Ni4Sn13; Ca-Ni-Sn
OSTI Identifier:
1205468
DOI:
https://doi.org/10.17188/1205468

Citation Formats

The Materials Project. Materials Data on Ca7Ni4Sn13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205468.
The Materials Project. Materials Data on Ca7Ni4Sn13 by Materials Project. United States. doi:https://doi.org/10.17188/1205468
The Materials Project. 2020. "Materials Data on Ca7Ni4Sn13 by Materials Project". United States. doi:https://doi.org/10.17188/1205468. https://www.osti.gov/servlets/purl/1205468. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1205468,
title = {Materials Data on Ca7Ni4Sn13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ca–Ni bond lengths are 3.44 Å. There are a spread of Ca–Sn bond distances ranging from 3.21–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Ca–Ni bond lengths are 3.40 Å. There are eight shorter (3.29 Å) and four longer (3.44 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to ten Sn atoms. There are four shorter (3.37 Å) and six longer (3.60 Å) Ca–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to three Ca and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ca, one Ni, and two Sn atoms. There are one shorter (2.91 Å) and one longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Ca, two equivalent Ni, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ca and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded to eight equivalent Ca and four equivalent Sn atoms to form face-sharing SnCa8Sn4 cuboctahedra.},
doi = {10.17188/1205468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}