Materials Data on RbHg3N(Cl4O)2 by Materials Project

doi:10.17188/1729432

Title: Materials Data on RbHg3N(Cl4O)2 by Materials Project

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Abstract

RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1104672

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; RbHg3N(Cl4O)2; Cl-Hg-N-O-Rb

OSTI Identifier:: 1729432

DOI:: https://doi.org/10.17188/1729432

Citation Formats


                    The Materials Project. Materials Data on RbHg3N(Cl4O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729432.

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                    The Materials Project. Materials Data on RbHg3N(Cl4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729432

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                    The Materials Project. 2020.  
"Materials Data on RbHg3N(Cl4O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729432.  https://www.osti.gov/servlets/purl/1729432. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729432,

  title        = {Materials Data on RbHg3N(Cl4O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.},

  doi          = {10.17188/1729432},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729432

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