Materials Data on Zr5Zn39 by Materials Project

doi:10.17188/1705411

Title: Materials Data on Zr5Zn39 by Materials Project

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Abstract

Zr5Zn39 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seventeen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.89–3.34 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Zr–Zn bond distances ranging from 3.14–3.47 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.90–3.08 Å. There are fourteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.10 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.97 Å. In the third Zn site, Zn is bonded to two Zr and ten Zn atoms to form a mixture of distorted facemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207439

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; Zr5Zn39; Zn-Zr

OSTI Identifier:: 1705411

DOI:: https://doi.org/10.17188/1705411

Citation Formats


                    The Materials Project. Materials Data on Zr5Zn39 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705411.

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                    The Materials Project. Materials Data on Zr5Zn39 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705411

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                    The Materials Project. 2019.  
"Materials Data on Zr5Zn39 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705411.  https://www.osti.gov/servlets/purl/1705411. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1705411,

  title        = {Materials Data on Zr5Zn39 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Zn39 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seventeen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.89–3.34 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Zr–Zn bond distances ranging from 3.14–3.47 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.90–3.08 Å. There are fourteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.10 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.97 Å. In the third Zn site, Zn is bonded to two Zr and ten Zn atoms to form a mixture of distorted face and corner-sharing ZnZr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.91 Å. In the fourth Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form face-sharing ZnZr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.86 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.74 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.80–2.99 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and ten Zn atoms. There are two shorter (2.59 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. There are two shorter (2.48 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 10-coordinate geometry to three Zr and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.86 Å. In the twelfth Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Zr and eight Zn atoms. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to three Zr and seven Zn atoms. The Zn–Zn bond length is 2.74 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form a mixture of face and corner-sharing ZnZr2Zn10 cuboctahedra.},

  doi          = {10.17188/1705411},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705411

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