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Title: Materials Data on Sm23Mg4Ni7 by Materials Project

Abstract

Mg4Sm23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.38–3.66 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Sm, and two equivalent Ni atoms. Both Sm–Sm bond lengths are 3.74 Å. Both Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to two equivalent Sm and three Ni atoms. Both Sm–Sm bond lengths are 3.73 Å. There are two shorter (2.91 Å) and one longer (2.98 Å) Sm–Ni bond lengths. In the third Sm site, Sm is bonded in amore » bent 150 degrees geometry to two equivalent Mg, four Sm, and two Ni atoms. There are two shorter (3.72 Å) and two longer (3.74 Å) Sm–Sm bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg, two equivalent Sm, and three Ni atoms. Both Sm–Sm bond lengths are 3.55 Å. There are two shorter (2.85 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg, eleven Sm, and two equivalent Ni atoms. There are a spread of Sm–Sm bond distances ranging from 3.50–4.03 Å. Both Sm–Ni bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg, one Sm, and four Ni atoms. There are two shorter (2.81 Å) and two longer (3.56 Å) Sm–Ni bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two Ni atoms. Both Sm–Sm bond lengths are 3.68 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Sm–Ni bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms.« less

Publication Date:
Other Number(s):
mp-1209695
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; Sm23Mg4Ni7; Mg-Ni-Sm
OSTI Identifier:
1727175
DOI:
https://doi.org/10.17188/1727175

Citation Formats

The Materials Project. Materials Data on Sm23Mg4Ni7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727175.
The Materials Project. Materials Data on Sm23Mg4Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1727175
The Materials Project. 2020. "Materials Data on Sm23Mg4Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1727175. https://www.osti.gov/servlets/purl/1727175. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1727175,
title = {Materials Data on Sm23Mg4Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Sm23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.38–3.66 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Sm, and two equivalent Ni atoms. Both Sm–Sm bond lengths are 3.74 Å. Both Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to two equivalent Sm and three Ni atoms. Both Sm–Sm bond lengths are 3.73 Å. There are two shorter (2.91 Å) and one longer (2.98 Å) Sm–Ni bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four Sm, and two Ni atoms. There are two shorter (3.72 Å) and two longer (3.74 Å) Sm–Sm bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg, two equivalent Sm, and three Ni atoms. Both Sm–Sm bond lengths are 3.55 Å. There are two shorter (2.85 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg, eleven Sm, and two equivalent Ni atoms. There are a spread of Sm–Sm bond distances ranging from 3.50–4.03 Å. Both Sm–Ni bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg, one Sm, and four Ni atoms. There are two shorter (2.81 Å) and two longer (3.56 Å) Sm–Ni bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two Ni atoms. Both Sm–Sm bond lengths are 3.68 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Sm–Ni bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms.},
doi = {10.17188/1727175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}