Materials Data on Yb6Ti4Al43 by Materials Project

doi:10.17188/1748743

Title: Materials Data on Yb6Ti4Al43 by Materials Project

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Abstract

Yb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ti, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ti bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.74 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ti, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are six shorter (2.85 Å) and four longer (2.94 Å) Al–Al bond lengths. In the third Almore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1199732

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; Yb6Ti4Al43; Al-Ti-Yb

OSTI Identifier:: 1748743

DOI:: https://doi.org/10.17188/1748743

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                    The Materials Project. Materials Data on Yb6Ti4Al43 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748743.

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                    The Materials Project. Materials Data on Yb6Ti4Al43 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748743

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                    The Materials Project. 2020.  
"Materials Data on Yb6Ti4Al43 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748743.  https://www.osti.gov/servlets/purl/1748743. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748743,

  title        = {Materials Data on Yb6Ti4Al43 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Yb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ti, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ti bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.74 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ti, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are six shorter (2.85 Å) and four longer (2.94 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.},

  doi          = {10.17188/1748743},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748743

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