Materials Data on Zr2Te by Materials Project

doi:10.17188/1196993

Title: Materials Data on Zr2Te by Materials Project

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Abstract

Zr2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (2.97 Å) and one longer (3.04 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.93 Å) and two longer (2.98 Å) Zr–Te bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.05 Å. In the fourth Zr site, Zr is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.90 Å) and one longer (2.97 Å) Zr–Te bond lengths. In the fifth Zr site, Zr is bonded to five Te atoms to form distorted edge-sharing ZrTe5 trigonal bipyramids. There are a spread of Zr–Te bond distances ranging from 2.87–2.94 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.94–3.19 Å. There are three inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-21559

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; Zr2Te; Te-Zr

OSTI Identifier:: 1196993

DOI:: https://doi.org/10.17188/1196993

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                    The Materials Project. Materials Data on Zr2Te by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1196993.

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                    The Materials Project. Materials Data on Zr2Te by Materials Project.  United States.  doi:https://doi.org/10.17188/1196993

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                    The Materials Project. 2017.  
"Materials Data on Zr2Te by Materials Project".  United States.  doi:https://doi.org/10.17188/1196993.  https://www.osti.gov/servlets/purl/1196993. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1196993,

  title        = {Materials Data on Zr2Te by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (2.97 Å) and one longer (3.04 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.93 Å) and two longer (2.98 Å) Zr–Te bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.05 Å. In the fourth Zr site, Zr is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.90 Å) and one longer (2.97 Å) Zr–Te bond lengths. In the fifth Zr site, Zr is bonded to five Te atoms to form distorted edge-sharing ZrTe5 trigonal bipyramids. There are a spread of Zr–Te bond distances ranging from 2.87–2.94 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Zr–Te bond distances ranging from 2.94–3.19 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Te site, Te is bonded in a 7-coordinate geometry to seven Zr atoms.},

  doi          = {10.17188/1196993},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1196993

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