Materials Data on MgH18C4SN8O9 by Materials Project

doi:10.17188/1286517

Title: Materials Data on MgH18C4SN8O9 by Materials Project

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Abstract

MgC4N8H18SO9 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MgC4N8H18SO9 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707938

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; MgH18C4SN8O9; C-H-Mg-N-O-S

OSTI Identifier:: 1286517

DOI:: https://doi.org/10.17188/1286517

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                    The Materials Project. Materials Data on MgH18C4SN8O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286517.

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                    The Materials Project. Materials Data on MgH18C4SN8O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286517

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                    The Materials Project. 2020.  
"Materials Data on MgH18C4SN8O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286517.  https://www.osti.gov/servlets/purl/1286517. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286517,

  title        = {Materials Data on MgH18C4SN8O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgC4N8H18SO9 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MgC4N8H18SO9 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eighteen 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.},

  doi          = {10.17188/1286517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286517

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