Materials Data on KHg11 by Materials Project

doi:10.17188/1188479

Title: Materials Data on KHg11 by Materials Project

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Abstract

KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-11952

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; KHg11; Hg-K

OSTI Identifier:: 1188479

DOI:: https://doi.org/10.17188/1188479

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                    The Materials Project. Materials Data on KHg11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188479.

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                    The Materials Project. Materials Data on KHg11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188479

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                    The Materials Project. 2020.  
"Materials Data on KHg11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188479.  https://www.osti.gov/servlets/purl/1188479. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1188479,

  title        = {Materials Data on KHg11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. There are four shorter (3.31 Å) and three longer (3.41 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths.},

  doi          = {10.17188/1188479},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188479

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