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Title: Materials Data on Sm2HfCo16 by Materials Project

Abstract

Sm2HfCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Sm–Hf bond length is 3.13 Å. There are a spread of Sm–Co bond distances ranging from 2.73–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms tomore » form CoSm2Co10 cuboctahedra that share corners with ten CoSm3Co9 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with eight CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Hf, and eight Co atoms. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the sixth Co site, Co is bonded to three Sm, one Hf, and eight Co atoms to form distorted CoSm3HfCo8 cuboctahedra that share corners with thirteen CoSm2Co10 cuboctahedra, edges with seven CoSm2Co10 cuboctahedra, and faces with eight CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1219372
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; Sm2HfCo16; Co-Hf-Sm
OSTI Identifier:
1681374
DOI:
https://doi.org/10.17188/1681374

Citation Formats

The Materials Project. Materials Data on Sm2HfCo16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681374.
The Materials Project. Materials Data on Sm2HfCo16 by Materials Project. United States. doi:https://doi.org/10.17188/1681374
The Materials Project. 2020. "Materials Data on Sm2HfCo16 by Materials Project". United States. doi:https://doi.org/10.17188/1681374. https://www.osti.gov/servlets/purl/1681374. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1681374,
title = {Materials Data on Sm2HfCo16 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2HfCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Sm–Hf bond length is 3.13 Å. There are a spread of Sm–Co bond distances ranging from 2.73–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with ten CoSm3Co9 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with eight CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Hf, and eight Co atoms. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the sixth Co site, Co is bonded to three Sm, one Hf, and eight Co atoms to form distorted CoSm3HfCo8 cuboctahedra that share corners with thirteen CoSm2Co10 cuboctahedra, edges with seven CoSm2Co10 cuboctahedra, and faces with eight CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.},
doi = {10.17188/1681374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}