Materials Data on Tm6Al43Mo4 by Materials Project

doi:10.17188/1672564

Title: Materials Data on Tm6Al43Mo4 by Materials Project

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Abstract

Tm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the third Al site, Al ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203150

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; Tm6Al43Mo4; Al-Mo-Tm

OSTI Identifier:: 1672564

DOI:: https://doi.org/10.17188/1672564

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                    The Materials Project. Materials Data on Tm6Al43Mo4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672564.

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                    The Materials Project. Materials Data on Tm6Al43Mo4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672564

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                    The Materials Project. 2020.  
"Materials Data on Tm6Al43Mo4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672564.  https://www.osti.gov/servlets/purl/1672564. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672564,

  title        = {Materials Data on Tm6Al43Mo4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and six Al atoms.},

  doi          = {10.17188/1672564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672564

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