Materials Data on MgH8C6S2(NO4)2 by Materials Project

doi:10.17188/1694699

Title: Materials Data on MgH8C6S2(NO4)2 by Materials Project

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Abstract

MgH8(CO4)2(C2NS)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one thiazolo[5,4-d]thiazole molecule and one MgH8(CO4)2 sheet oriented in the (0, 0, 1) direction. In the MgH8(CO4)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are fourmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1210735

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; MgH8C6S2(NO4)2; C-H-Mg-N-O-S

OSTI Identifier:: 1694699

DOI:: https://doi.org/10.17188/1694699

Citation Formats


                    The Materials Project. Materials Data on MgH8C6S2(NO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694699.

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                    The Materials Project. Materials Data on MgH8C6S2(NO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694699

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                    The Materials Project. 2019.  
"Materials Data on MgH8C6S2(NO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694699.  https://www.osti.gov/servlets/purl/1694699. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1694699,

  title        = {Materials Data on MgH8C6S2(NO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH8(CO4)2(C2NS)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one thiazolo[5,4-d]thiazole molecule and one MgH8(CO4)2 sheet oriented in the (0, 0, 1) direction. In the MgH8(CO4)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C+2.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C+2.67+ atom.},

  doi          = {10.17188/1694699},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1694699

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