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Title: Materials Data on CaSi3Pt by Materials Project

Abstract

CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1069604
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; CaSi3Pt; Ca-Pt-Si
OSTI Identifier:
1711647
DOI:
https://doi.org/10.17188/1711647

Citation Formats

The Materials Project. Materials Data on CaSi3Pt by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711647.
The Materials Project. Materials Data on CaSi3Pt by Materials Project. United States. doi:https://doi.org/10.17188/1711647
The Materials Project. 2020. "Materials Data on CaSi3Pt by Materials Project". United States. doi:https://doi.org/10.17188/1711647. https://www.osti.gov/servlets/purl/1711647. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1711647,
title = {Materials Data on CaSi3Pt by Materials Project},
author = {The Materials Project},
abstractNote = {CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.},
doi = {10.17188/1711647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}