Materials Data on Ba7Hg31 by Materials Project

doi:10.17188/1676286

Title: Materials Data on Ba7Hg31 by Materials Project

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Abstract

Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1228441

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; Ba7Hg31; Ba-Hg

OSTI Identifier:: 1676286

DOI:: https://doi.org/10.17188/1676286

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                    The Materials Project. Materials Data on Ba7Hg31 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676286.

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                    The Materials Project. Materials Data on Ba7Hg31 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676286

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                    The Materials Project. 2020.  
"Materials Data on Ba7Hg31 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676286.  https://www.osti.gov/servlets/purl/1676286. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1676286,

  title        = {Materials Data on Ba7Hg31 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg atoms.},

  doi          = {10.17188/1676286},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676286

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