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Title: Materials Data on Cr5NiSn12 by Materials Project

Abstract

NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.76 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.88 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are a spread of Cr–Sn bond distances ranging from 2.79–2.87 Å. In the third Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.77 Å. There are four shorter (2.75 Å) and four longer (2.86 Å) Cr–Sn bond lengths. Ni is bonded in a distorted q6 geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom. In the second Sn site, Sn is bonded in amore » 4-coordinate geometry to four Cr atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. There are one shorter (3.04 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226062
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr5NiSn12; Cr-Ni-Sn
OSTI Identifier:
1751502
DOI:
https://doi.org/10.17188/1751502

Citation Formats

The Materials Project. Materials Data on Cr5NiSn12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751502.
The Materials Project. Materials Data on Cr5NiSn12 by Materials Project. United States. doi:https://doi.org/10.17188/1751502
The Materials Project. 2020. "Materials Data on Cr5NiSn12 by Materials Project". United States. doi:https://doi.org/10.17188/1751502. https://www.osti.gov/servlets/purl/1751502. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751502,
title = {Materials Data on Cr5NiSn12 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.76 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.88 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are a spread of Cr–Sn bond distances ranging from 2.79–2.87 Å. In the third Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.77 Å. There are four shorter (2.75 Å) and four longer (2.86 Å) Cr–Sn bond lengths. Ni is bonded in a distorted q6 geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. There are one shorter (3.04 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Cr atoms.},
doi = {10.17188/1751502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}