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Title: Materials Data on Sc3Ni11Ge4 by Materials Project

Abstract

Sc3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–2.95 Å. There are one shorter (2.75 Å) and four longer (3.01 Å) Sc–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.67 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Ge atoms. There are two shorter (2.49 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.29 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry tomore » three equivalent Sc and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of distorted face and corner-sharing GeSc4Ni8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1196023
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; Sc3Ni11Ge4; Ge-Ni-Sc
OSTI Identifier:
1656055
DOI:
https://doi.org/10.17188/1656055

Citation Formats

The Materials Project. Materials Data on Sc3Ni11Ge4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656055.
The Materials Project. Materials Data on Sc3Ni11Ge4 by Materials Project. United States. doi:https://doi.org/10.17188/1656055
The Materials Project. 2019. "Materials Data on Sc3Ni11Ge4 by Materials Project". United States. doi:https://doi.org/10.17188/1656055. https://www.osti.gov/servlets/purl/1656055. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656055,
title = {Materials Data on Sc3Ni11Ge4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–2.95 Å. There are one shorter (2.75 Å) and four longer (3.01 Å) Sc–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.67 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Ge atoms. There are two shorter (2.49 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.29 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of distorted face and corner-sharing GeSc4Ni8 cuboctahedra.},
doi = {10.17188/1656055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}