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Title: Materials Data on Tm6(Ga3Co)7 by Materials Project

Abstract

Tm6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.22 Å) and two longer (3.33 Å) Tm–Co bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.06–3.26 Å. In the second Tm site, Tm is bonded to one Co and eleven Ga atoms to form distorted TmGa11Co cuboctahedra that share corners with six equivalent TmGa11Co cuboctahedra, edges with two equivalent CoTm4Ga8 cuboctahedra, a faceface with one CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. The Tm–Co bond length is 2.98 Å. There are a spread of Tm–Ga bond distances ranging from 2.89–3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tm and eight equivalent Ga atoms to form CoTm4Ga8 cuboctahedra that share edges with eight equivalent TmGa11Co cuboctahedra, faces with two equivalent CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tmmore » and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.38–2.48 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.54 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tm, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaTm4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Tm and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tm, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1201307
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; Tm6(Ga3Co)7; Co-Ga-Tm
OSTI Identifier:
1719588
DOI:
https://doi.org/10.17188/1719588

Citation Formats

The Materials Project. Materials Data on Tm6(Ga3Co)7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719588.
The Materials Project. Materials Data on Tm6(Ga3Co)7 by Materials Project. United States. doi:https://doi.org/10.17188/1719588
The Materials Project. 2019. "Materials Data on Tm6(Ga3Co)7 by Materials Project". United States. doi:https://doi.org/10.17188/1719588. https://www.osti.gov/servlets/purl/1719588. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1719588,
title = {Materials Data on Tm6(Ga3Co)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.22 Å) and two longer (3.33 Å) Tm–Co bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.06–3.26 Å. In the second Tm site, Tm is bonded to one Co and eleven Ga atoms to form distorted TmGa11Co cuboctahedra that share corners with six equivalent TmGa11Co cuboctahedra, edges with two equivalent CoTm4Ga8 cuboctahedra, a faceface with one CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. The Tm–Co bond length is 2.98 Å. There are a spread of Tm–Ga bond distances ranging from 2.89–3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tm and eight equivalent Ga atoms to form CoTm4Ga8 cuboctahedra that share edges with eight equivalent TmGa11Co cuboctahedra, faces with two equivalent CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.38–2.48 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.54 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tm, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaTm4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Tm and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tm, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.},
doi = {10.17188/1719588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}