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Title: Materials Data on CaSi7Ir3 by Materials Project

Abstract

CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1191649
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; CaSi7Ir3; Ca-Ir-Si
OSTI Identifier:
1746252
DOI:
https://doi.org/10.17188/1746252

Citation Formats

The Materials Project. Materials Data on CaSi7Ir3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746252.
The Materials Project. Materials Data on CaSi7Ir3 by Materials Project. United States. doi:https://doi.org/10.17188/1746252
The Materials Project. 2020. "Materials Data on CaSi7Ir3 by Materials Project". United States. doi:https://doi.org/10.17188/1746252. https://www.osti.gov/servlets/purl/1746252. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746252,
title = {Materials Data on CaSi7Ir3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.},
doi = {10.17188/1746252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}