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Title: Materials Data on Ca2Sn5Pt3 by Materials Project

Abstract

Ca2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are fivemore » inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-21774
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; Ca2Sn5Pt3; Ca-Pt-Sn
OSTI Identifier:
1197160
DOI:
10.17188/1197160

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2Sn5Pt3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197160.
Persson, Kristin, & Project, Materials. Materials Data on Ca2Sn5Pt3 by Materials Project. United States. doi:10.17188/1197160.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2Sn5Pt3 by Materials Project". United States. doi:10.17188/1197160. https://www.osti.gov/servlets/purl/1197160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1197160,
title = {Materials Data on Ca2Sn5Pt3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.},
doi = {10.17188/1197160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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