Materials Data on TiBe12 by Materials Project

doi:10.17188/1681441

Title: Materials Data on TiBe12 by Materials Project

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Abstract

Be12Ti crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.23 Å. Both Be–Ti bond lengths are 2.79 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted corner, edge, and face-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.26–2.34 Å. Both Be–Ti bond lengths are 2.62 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Ti atom. The Be–Be bond length is 2.19 Å. The Be–Ti bond length is 2.57 Å. Ti is bonded in a 12-coordinate geometry to twenty Be atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1104067

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; TiBe12; Be-Ti

OSTI Identifier:: 1681441

DOI:: https://doi.org/10.17188/1681441

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                    The Materials Project. Materials Data on TiBe12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681441.

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                    The Materials Project. Materials Data on TiBe12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681441

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                    The Materials Project. 2020.  
"Materials Data on TiBe12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681441.  https://www.osti.gov/servlets/purl/1681441. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1681441,

  title        = {Materials Data on TiBe12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be12Ti crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.23 Å. Both Be–Ti bond lengths are 2.79 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted corner, edge, and face-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.26–2.34 Å. Both Be–Ti bond lengths are 2.62 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Ti atom. The Be–Be bond length is 2.19 Å. The Be–Ti bond length is 2.57 Å. Ti is bonded in a 12-coordinate geometry to twenty Be atoms.},

  doi          = {10.17188/1681441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681441

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