Materials Data on Zr2(V2Sb3)3 by Materials Project

doi:10.17188/1204243

Title: Materials Data on Zr2(V2Sb3)3 by Materials Project

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Abstract

Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-29785

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; Zr2(V2Sb3)3; Sb-V-Zr

OSTI Identifier:: 1204243

DOI:: https://doi.org/10.17188/1204243

Citation Formats


                    The Materials Project. Materials Data on Zr2(V2Sb3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204243.

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                    The Materials Project. Materials Data on Zr2(V2Sb3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204243

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                    The Materials Project. 2020.  
"Materials Data on Zr2(V2Sb3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204243.  https://www.osti.gov/servlets/purl/1204243. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1204243,

  title        = {Materials Data on Zr2(V2Sb3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.},

  doi          = {10.17188/1204243},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204243

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