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Title: Materials Data on Sc36In5Co13 by Materials Project

Abstract

Sc36Co13In5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Sc–Co bond lengths. There are one shorter (2.92 Å) and one longer (3.11 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.12 Å. The Sc–In bond length is 3.13 Å. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.59 Å) and one longer (2.87 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the fifthmore » Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.15 Å. The Sc–In bond length is 3.16 Å. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Sc–Co bond lengths. There are one shorter (2.95 Å) and one longer (3.10 Å) Sc–In bond lengths. In the seventh Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.76 Å. The Sc–In bond length is 3.15 Å. In the eighth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.53–2.76 Å. The Sc–In bond length is 3.16 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.73 Å. The Sc–In bond length is 3.16 Å. In the tenth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.73–2.96 Å. There are one shorter (3.02 Å) and one longer (3.33 Å) Sc–In bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.77–2.91 Å. The Sc–In bond length is 3.47 Å. In the twelfth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.76–2.96 Å. There are one shorter (3.03 Å) and one longer (3.30 Å) Sc–In bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. In the fourth Co site, Co is bonded in a body-centered cubic geometry to eight Sc atoms. In the fifth Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.23 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to eight Sc and one Co atom. In the seventh Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.19 Å. There are three inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the second In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Sc atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220626
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; Sc36In5Co13; Co-In-Sc
OSTI Identifier:
1688017
DOI:
https://doi.org/10.17188/1688017

Citation Formats

The Materials Project. Materials Data on Sc36In5Co13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688017.
The Materials Project. Materials Data on Sc36In5Co13 by Materials Project. United States. doi:https://doi.org/10.17188/1688017
The Materials Project. 2020. "Materials Data on Sc36In5Co13 by Materials Project". United States. doi:https://doi.org/10.17188/1688017. https://www.osti.gov/servlets/purl/1688017. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688017,
title = {Materials Data on Sc36In5Co13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc36Co13In5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Sc–Co bond lengths. There are one shorter (2.92 Å) and one longer (3.11 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.12 Å. The Sc–In bond length is 3.13 Å. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.59 Å) and one longer (2.87 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.15 Å. The Sc–In bond length is 3.16 Å. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Sc–Co bond lengths. There are one shorter (2.95 Å) and one longer (3.10 Å) Sc–In bond lengths. In the seventh Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.76 Å. The Sc–In bond length is 3.15 Å. In the eighth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.53–2.76 Å. The Sc–In bond length is 3.16 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.73 Å. The Sc–In bond length is 3.16 Å. In the tenth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.73–2.96 Å. There are one shorter (3.02 Å) and one longer (3.33 Å) Sc–In bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.77–2.91 Å. The Sc–In bond length is 3.47 Å. In the twelfth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.76–2.96 Å. There are one shorter (3.03 Å) and one longer (3.30 Å) Sc–In bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. In the fourth Co site, Co is bonded in a body-centered cubic geometry to eight Sc atoms. In the fifth Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.23 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to eight Sc and one Co atom. In the seventh Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.19 Å. There are three inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the second In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Sc atoms.},
doi = {10.17188/1688017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}