Materials Data on Mg(NO3)2 by Materials Project

doi:10.17188/1350657

Title: Materials Data on Mg(NO3)2 by Materials Project

Abstract

Mg(NO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. In the third Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Mg–O bond lengths. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2-more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1020058

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; Mg(NO3)2; Mg-N-O

OSTI Identifier:: 1350657

DOI:: 10.17188/1350657

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                    The Materials Project. Materials Data on Mg(NO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350657.

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                    The Materials Project. Materials Data on Mg(NO3)2 by Materials Project.  United States.  doi:10.17188/1350657.

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                    The Materials Project. 2020.  
"Materials Data on Mg(NO3)2 by Materials Project".  United States.  doi:10.17188/1350657.  https://www.osti.gov/servlets/purl/1350657. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1350657,

  title        = {Materials Data on Mg(NO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg(NO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. In the third Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Mg–O bond lengths. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom.},

  doi          = {10.17188/1350657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)