Materials Data on Hg2MoO4 by Materials Project

doi:10.17188/1273602

Title: Materials Data on Hg2MoO4 by Materials Project

Abstract

Hg2MoO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.65 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Hg2+ atom.

Publication Date:: 2017-05-11

Other Number(s):: mp-566907

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Hg2MoO4; Hg-Mo-O

OSTI Identifier:: 1273602

DOI:: 10.17188/1273602

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                    The Materials Project. Materials Data on Hg2MoO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1273602.

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                    The Materials Project. Materials Data on Hg2MoO4 by Materials Project.  United States.  doi:10.17188/1273602.

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                    The Materials Project. 2017.  
"Materials Data on Hg2MoO4 by Materials Project".  United States.  doi:10.17188/1273602.  https://www.osti.gov/servlets/purl/1273602. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1273602,

  title        = {Materials Data on Hg2MoO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2MoO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.65 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Hg2+ atom.},

  doi          = {10.17188/1273602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)