Materials Data on Zr3TiCu2 by Materials Project

doi:10.17188/1757499

Title: Materials Data on Zr3TiCu2 by Materials Project

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Abstract

Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1215384

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; Zr3TiCu2; Cu-Ti-Zr

OSTI Identifier:: 1757499

DOI:: https://doi.org/10.17188/1757499

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                    The Materials Project. Materials Data on Zr3TiCu2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757499.

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                    The Materials Project. Materials Data on Zr3TiCu2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757499

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                    The Materials Project. 2020.  
"Materials Data on Zr3TiCu2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757499.  https://www.osti.gov/servlets/purl/1757499. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757499,

  title        = {Materials Data on Zr3TiCu2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.},

  doi          = {10.17188/1757499},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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