Materials Data on MnH12S2(NO5)2 by Materials Project

doi:10.17188/1308319

Title: Materials Data on MnH12S2(NO5)2 by Materials Project

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Abstract

MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-849529

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; MnH12S2(NO5)2; H-Mn-N-O-S

OSTI Identifier:: 1308319

DOI:: https://doi.org/10.17188/1308319

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                    The Materials Project. Materials Data on MnH12S2(NO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308319.

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                    The Materials Project. Materials Data on MnH12S2(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308319

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                    The Materials Project. 2020.  
"Materials Data on MnH12S2(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308319.  https://www.osti.gov/servlets/purl/1308319. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1308319,

  title        = {Materials Data on MnH12S2(NO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. 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 distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},

  doi          = {10.17188/1308319},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1308319

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