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Title: Materials Data on Ca4Si3Pd4 by Materials Project

Abstract

Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms.more » In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.« less

Publication Date:
Other Number(s):
mp-17185
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; Ca4Si3Pd4; Ca-Pd-Si
OSTI Identifier:
1192378
DOI:
https://doi.org/10.17188/1192378

Citation Formats

The Materials Project. Materials Data on Ca4Si3Pd4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192378.
The Materials Project. Materials Data on Ca4Si3Pd4 by Materials Project. United States. doi:https://doi.org/10.17188/1192378
The Materials Project. 2020. "Materials Data on Ca4Si3Pd4 by Materials Project". United States. doi:https://doi.org/10.17188/1192378. https://www.osti.gov/servlets/purl/1192378. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192378,
title = {Materials Data on Ca4Si3Pd4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.},
doi = {10.17188/1192378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}