Materials Data on TiAl2 by Materials Project

doi:10.17188/1274002

Title: Materials Data on TiAl2 by Materials Project

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Abstract

TiAl2 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with seven equivalent TiTi2Al10 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. Both Ti–Ti bond lengths are 3.03 Å. There are a spread of Ti–Al bond distances ranging from 2.74–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with six equivalent TiTi2Al10 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiTi2Al10 cuboctahedra, corners with eight AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi2Al10 cuboctahedra, edges with twelve equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-567705

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; TiAl2; Al-Ti

OSTI Identifier:: 1274002

DOI:: https://doi.org/10.17188/1274002

Citation Formats


                    The Materials Project. Materials Data on TiAl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274002.

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                    The Materials Project. Materials Data on TiAl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274002

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                    The Materials Project. 2020.  
"Materials Data on TiAl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274002.  https://www.osti.gov/servlets/purl/1274002. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1274002,

  title        = {Materials Data on TiAl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiAl2 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with seven equivalent TiTi2Al10 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. Both Ti–Ti bond lengths are 3.03 Å. There are a spread of Ti–Al bond distances ranging from 2.74–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with six equivalent TiTi2Al10 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiTi2Al10 cuboctahedra, corners with eight AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi2Al10 cuboctahedra, edges with twelve equivalent AlTi6Al6 cuboctahedra, faces with five equivalent TiTi2Al10 cuboctahedra, and faces with thirteen AlTi6Al6 cuboctahedra. All Al–Al bond lengths are 2.81 Å.},

  doi          = {10.17188/1274002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274002

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