Materials Data on Pr3ZrSb5 by Materials Project

doi:10.17188/1662787

Title: Materials Data on Pr3ZrSb5 by Materials Project

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Abstract

Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209661

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; Pr3ZrSb5; Pr-Sb-Zr

OSTI Identifier:: 1662787

DOI:: https://doi.org/10.17188/1662787

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                    The Materials Project. Materials Data on Pr3ZrSb5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662787.

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                    The Materials Project. Materials Data on Pr3ZrSb5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662787

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                    The Materials Project. 2020.  
"Materials Data on Pr3ZrSb5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662787.  https://www.osti.gov/servlets/purl/1662787. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1662787,

  title        = {Materials Data on Pr3ZrSb5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.},

  doi          = {10.17188/1662787},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662787

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