Materials Data on HfU3Sb5 by Materials Project

doi:10.17188/1189247

Title: Materials Data on HfU3Sb5 by Materials Project

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Abstract

U3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.16–3.28 Å. Hf4+ is bonded to six equivalent Sb3- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.09 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbHf2U5 pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-12890

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; HfU3Sb5; Hf-Sb-U

OSTI Identifier:: 1189247

DOI:: https://doi.org/10.17188/1189247

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                    The Materials Project. Materials Data on HfU3Sb5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189247.

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                    The Materials Project. Materials Data on HfU3Sb5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189247

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                    The Materials Project. 2020.  
"Materials Data on HfU3Sb5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189247.  https://www.osti.gov/servlets/purl/1189247. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189247,

  title        = {Materials Data on HfU3Sb5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.16–3.28 Å. Hf4+ is bonded to six equivalent Sb3- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.93 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.09 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbHf2U5 pentagonal bipyramids.},

  doi          = {10.17188/1189247},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189247

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