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Title: Materials Data on GaPt2 by Materials Project

Abstract

GaPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging frommore » 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-2223
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; GaPt2; Ga-Pt
OSTI Identifier:
1197445
DOI:
10.17188/1197445

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on GaPt2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197445.
Persson, Kristin, & Project, Materials. Materials Data on GaPt2 by Materials Project. United States. doi:10.17188/1197445.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on GaPt2 by Materials Project". United States. doi:10.17188/1197445. https://www.osti.gov/servlets/purl/1197445. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1197445,
title = {Materials Data on GaPt2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {GaPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.},
doi = {10.17188/1197445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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