Materials Data on Zr3TiZn8 by Materials Project

doi:10.17188/1687305

Title: Materials Data on Zr3TiZn8 by Materials Project

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Abstract

Zr3TiZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. All Zr–Zr bond lengths are 3.21 Å. There are nine shorter (3.05 Å) and three longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Zn atoms. The Zr–Ti bond length is 3.14 Å. There are a spread of Zr–Zn bond distances ranging from 3.03–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Zn atoms. All Zr–Ti bond lengths are 3.17 Å. There are a spread of Zr–Zn bond distances ranging from 2.99–3.07 Å. Ti is bonded in a 1-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.02 Å) and nine longer (3.05 Å) Ti–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Ti, and six Zn atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215394

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; Zr3TiZn8; Ti-Zn-Zr

OSTI Identifier:: 1687305

DOI:: https://doi.org/10.17188/1687305

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                    The Materials Project. Materials Data on Zr3TiZn8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687305.

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                    The Materials Project. Materials Data on Zr3TiZn8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687305

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                    The Materials Project. 2020.  
"Materials Data on Zr3TiZn8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687305.  https://www.osti.gov/servlets/purl/1687305. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1687305,

  title        = {Materials Data on Zr3TiZn8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3TiZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. All Zr–Zr bond lengths are 3.21 Å. There are nine shorter (3.05 Å) and three longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Zn atoms. The Zr–Ti bond length is 3.14 Å. There are a spread of Zr–Zn bond distances ranging from 3.03–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Zn atoms. All Zr–Ti bond lengths are 3.17 Å. There are a spread of Zr–Zn bond distances ranging from 2.99–3.07 Å. Ti is bonded in a 1-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.02 Å) and nine longer (3.05 Å) Ti–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Ti2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the second Zn site, Zn is bonded to five Zr, one Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5TiZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Ti, and six Zn atoms to form ZnZr3Ti3Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr3Ti3Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra.},

  doi          = {10.17188/1687305},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1687305

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