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Title: Materials Data on ZrSc(NiSn)2 by Materials Project

Abstract

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, andmore » four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.« less

Publication Date:
Other Number(s):
mp-1215239
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; ZrSc(NiSn)2; Ni-Sc-Sn-Zr
OSTI Identifier:
1662801
DOI:
https://doi.org/10.17188/1662801

Citation Formats

The Materials Project. Materials Data on ZrSc(NiSn)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662801.
The Materials Project. Materials Data on ZrSc(NiSn)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662801
The Materials Project. 2020. "Materials Data on ZrSc(NiSn)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662801. https://www.osti.gov/servlets/purl/1662801. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1662801,
title = {Materials Data on ZrSc(NiSn)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.},
doi = {10.17188/1662801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}