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Title: Materials Data on CaSi3Ir by Materials Project

Abstract

CaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ca–Ir bond lengths are 3.31 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.33 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ca and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four equivalent Ca, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ca, two equivalent Ir, and two equivalent Si atoms.

Publication Date:
Other Number(s):
mp-1068653
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; CaSi3Ir; Ca-Ir-Si
OSTI Identifier:
1685668
DOI:
https://doi.org/10.17188/1685668

Citation Formats

The Materials Project. Materials Data on CaSi3Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685668.
The Materials Project. Materials Data on CaSi3Ir by Materials Project. United States. doi:https://doi.org/10.17188/1685668
The Materials Project. 2020. "Materials Data on CaSi3Ir by Materials Project". United States. doi:https://doi.org/10.17188/1685668. https://www.osti.gov/servlets/purl/1685668. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685668,
title = {Materials Data on CaSi3Ir by Materials Project},
author = {The Materials Project},
abstractNote = {CaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ca–Ir bond lengths are 3.31 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.33 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ca and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four equivalent Ca, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ca, two equivalent Ir, and two equivalent Si atoms.},
doi = {10.17188/1685668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}