Materials Data on TiZn16 by Materials Project

doi:10.17188/1199381

Title: Materials Data on TiZn16 by Materials Project

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Abstract

TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.78–2.97 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.08 Å. In the second Zn site, Zn is bonded to two equivalent Ti and ten Zn atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent ZnTi2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Ti and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.17 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometrymore »« less

Publication Date:: 2020-07-22

Other Number(s):: mp-2327

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ti-Zn; TiZn16; crystal structure

OSTI Identifier:: 1199381

DOI:: https://doi.org/10.17188/1199381

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                    Materials Data on TiZn16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199381.

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                    Materials Data on TiZn16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199381

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                    2020.  
"Materials Data on TiZn16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199381.  https://www.osti.gov/servlets/purl/1199381. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1199381,

  title        = {Materials Data on TiZn16 by Materials Project},

  
  abstractNote = {TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.78–2.97 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.08 Å. In the second Zn site, Zn is bonded to two equivalent Ti and ten Zn atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent ZnTi2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Ti and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.17 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.87 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ti and eleven Zn atoms. There are one shorter (2.55 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnTi2Zn10 cuboctahedra. The Zn–Zn bond length is 2.87 Å.},

  doi          = {10.17188/1199381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199381

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