Materials Data on Zr5(VSb3)6 by Materials Project

doi:10.17188/1752635

Title: Materials Data on Zr5(VSb3)6 by Materials Project

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Abstract

Zr5(VSb3)6 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.92–3.14 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.21 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are four shorter (2.89 Å) and four longer (3.00 Å) Zr–Sb bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.66–3.00 Å. In the second V5+ site, V5+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.77–3.15 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.72–3.04 Å. There are five inequivalent Sb+2.67- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207548

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; Zr5(VSb3)6; Sb-V-Zr

OSTI Identifier:: 1752635

DOI:: https://doi.org/10.17188/1752635

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                    The Materials Project. Materials Data on Zr5(VSb3)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1752635.

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                    The Materials Project. Materials Data on Zr5(VSb3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752635

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                    The Materials Project. 2019.  
"Materials Data on Zr5(VSb3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752635.  https://www.osti.gov/servlets/purl/1752635. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1752635,

  title        = {Materials Data on Zr5(VSb3)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5(VSb3)6 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.92–3.14 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.21 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are four shorter (2.89 Å) and four longer (3.00 Å) Zr–Sb bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.66–3.00 Å. In the second V5+ site, V5+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.77–3.15 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.72–3.04 Å. There are five inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Zr+3.60+ and three V5+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Zr+3.60+ and one V5+ atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to one Zr+3.60+ and three V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Zr+3.60+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to two Zr+3.60+ and three V5+ atoms.},

  doi          = {10.17188/1752635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1752635

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