Materials Data on K2HgBr2(NO6)2 by Materials Project

doi:10.17188/1271918

Title: Materials Data on K2HgBr2(NO6)2 by Materials Project

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Abstract

K2HgBr2(NO6)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Hg2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Br5+ atom. The O–Br bond length is 1.71 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry tomore » three O2- atoms.« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-561222

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; K2HgBr2(NO6)2; Br-Hg-K-N-O

OSTI Identifier:: 1271918

DOI:: https://doi.org/10.17188/1271918

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                    The Materials Project. Materials Data on K2HgBr2(NO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271918.

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                    The Materials Project. Materials Data on K2HgBr2(NO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271918

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                    The Materials Project. 2020.  
"Materials Data on K2HgBr2(NO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271918.  https://www.osti.gov/servlets/purl/1271918. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1271918,

  title        = {Materials Data on K2HgBr2(NO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2HgBr2(NO6)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Hg2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Br5+ atom. The O–Br bond length is 1.71 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.},

  doi          = {10.17188/1271918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271918

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