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Title: Materials Data on Tm3AlNi8 by Materials Project

Abstract

Tm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.05 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.21 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm6Ni6 cuboctahedra, corners with fifteen equivalent NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm6Ni6 cuboctahedra, and faces with eleven equivalent NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni ismore » bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. Al is bonded to six equivalent Tm and six equivalent Ni atoms to form distorted AlTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5AlNi6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1192042
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; Tm3AlNi8; Al-Ni-Tm
OSTI Identifier:
1663828
DOI:
https://doi.org/10.17188/1663828

Citation Formats

The Materials Project. Materials Data on Tm3AlNi8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663828.
The Materials Project. Materials Data on Tm3AlNi8 by Materials Project. United States. doi:https://doi.org/10.17188/1663828
The Materials Project. 2020. "Materials Data on Tm3AlNi8 by Materials Project". United States. doi:https://doi.org/10.17188/1663828. https://www.osti.gov/servlets/purl/1663828. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1663828,
title = {Materials Data on Tm3AlNi8 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.05 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.21 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm6Ni6 cuboctahedra, corners with fifteen equivalent NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm6Ni6 cuboctahedra, and faces with eleven equivalent NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. Al is bonded to six equivalent Tm and six equivalent Ni atoms to form distorted AlTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5AlNi6 cuboctahedra.},
doi = {10.17188/1663828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}