Materials Data on Tb6Ti4Al43 by Materials Project

doi:10.17188/1748781

Title: Materials Data on Tb6Ti4Al43 by Materials Project

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Abstract

Tb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Ti, and fifteen Al atoms. The Tb–Tb bond length is 3.50 Å. The Tb–Ti bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiTb2Al10 cuboctahedra and edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Tb and ten Al atoms to form distorted TiTb2Al10 cuboctahedra that share corners with four TiAl12 cuboctahedra, an edgeedge with one AlTi2Al10 cuboctahedra, and faces with six AlTi2Al10 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.62–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.02 Å. In the second Almore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1208501

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; Tb6Ti4Al43; Al-Tb-Ti

OSTI Identifier:: 1748781

DOI:: https://doi.org/10.17188/1748781

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                    The Materials Project. Materials Data on Tb6Ti4Al43 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748781.

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                    The Materials Project. Materials Data on Tb6Ti4Al43 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748781

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                    The Materials Project. 2020.  
"Materials Data on Tb6Ti4Al43 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748781.  https://www.osti.gov/servlets/purl/1748781. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748781,

  title        = {Materials Data on Tb6Ti4Al43 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Ti, and fifteen Al atoms. The Tb–Tb bond length is 3.50 Å. The Tb–Ti bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiTb2Al10 cuboctahedra and edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Tb and ten Al atoms to form distorted TiTb2Al10 cuboctahedra that share corners with four TiAl12 cuboctahedra, an edgeedge with one AlTi2Al10 cuboctahedra, and faces with six AlTi2Al10 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.62–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three TiAl12 cuboctahedra, faces with two equivalent TiTb2Al10 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent TiTb2Al10 cuboctahedra.},

  doi          = {10.17188/1748781},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748781

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