Materials Data on K29NaHg48 by Materials Project

doi:10.17188/1283865

Title: Materials Data on K29NaHg48 by Materials Project

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Abstract

NaK29Hg48 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one K26NaHg48 framework. In the K26NaHg48 framework, there are four inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to two equivalent K and ten Hg atoms. Both K–K bond lengths are 3.89 Å. There are a spread of K–Hg bond distances ranging from 3.58–3.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to four K and twelve Hg atoms. The K–K bond length is 3.77 Å. There are a spread of K–Hg bond distances ranging from 3.70–3.97 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Hg atoms. There are four shorter (3.55 Å) and eight longer (3.70 Å) K–Hg bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. All K–Hg bond lengths are 3.68 Å. Na is bonded in a cuboctahedral geometry to twelve equivalent Hg atoms. All Na–Hg bond lengths are 3.18 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 11-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat Mar 21 00:00:00 EDT 2015

Other Number(s):: mp-684037

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; K29NaHg48; Hg-K-Na

OSTI Identifier:: 1283865

DOI:: https://doi.org/10.17188/1283865

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                    The Materials Project. Materials Data on K29NaHg48 by Materials Project.  United States: N. p., 2015. 
        Web.  doi:10.17188/1283865.

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                    The Materials Project. Materials Data on K29NaHg48 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283865

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                    The Materials Project. 2015.  
"Materials Data on K29NaHg48 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283865.  https://www.osti.gov/servlets/purl/1283865. Pub date:Sat Mar 21 00:00:00 EDT 2015

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@article{osti_1283865,

  title        = {Materials Data on K29NaHg48 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaK29Hg48 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one K26NaHg48 framework. In the K26NaHg48 framework, there are four inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to two equivalent K and ten Hg atoms. Both K–K bond lengths are 3.89 Å. There are a spread of K–Hg bond distances ranging from 3.58–3.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to four K and twelve Hg atoms. The K–K bond length is 3.77 Å. There are a spread of K–Hg bond distances ranging from 3.70–3.97 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Hg atoms. There are four shorter (3.55 Å) and eight longer (3.70 Å) K–Hg bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. All K–Hg bond lengths are 3.68 Å. Na is bonded in a cuboctahedral geometry to twelve equivalent Hg atoms. All Na–Hg bond lengths are 3.18 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 11-coordinate geometry to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.38 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to five K, one Na, and two Hg atoms. The Hg–Hg bond length is 3.19 Å. In the third Hg site, Hg is bonded in a 11-coordinate geometry to six K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.26–3.35 Å.},

  doi          = {10.17188/1283865},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Mar 21 00:00:00 EDT 2015},

  month        = {Sat Mar 21 00:00:00 EDT 2015}

}

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DOI: https://doi.org/10.17188/1283865

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