Materials Data on ZnHgAsHO5 by Materials Project

doi:10.17188/1199982

Title: Materials Data on ZnHgAsHO5 by Materials Project

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Abstract

HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-24216

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; ZnHgAsHO5; As-H-Hg-O-Zn

OSTI Identifier:: 1199982

DOI:: https://doi.org/10.17188/1199982

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                    The Materials Project. Materials Data on ZnHgAsHO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199982.

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                    The Materials Project. Materials Data on ZnHgAsHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199982

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                    The Materials Project. 2020.  
"Materials Data on ZnHgAsHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199982.  https://www.osti.gov/servlets/purl/1199982. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1199982,

  title        = {Materials Data on ZnHgAsHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Zn2+, and one As5+ atom.},

  doi          = {10.17188/1199982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199982

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