Materials Data on LaH12S2NO12 by Materials Project

doi:10.17188/1286536

Title: Materials Data on LaH12S2NO12 by Materials Project

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Abstract

LaH4SO6NH2O2(H2O)2H2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight water molecules; four H2SO2 clusters; and four LaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2+ atom. The H–S bond length is 1.38 Å. S2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.68 Å) S–O bond length. There are two 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 single-bond geometry to one H1+ and one S2+ atom. In each LaH4SO6 ribbon, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.71 Å. There are four inequivalent H1+ sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-707989

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; LaH12S2NO12; H-La-N-O-S

OSTI Identifier:: 1286536

DOI:: https://doi.org/10.17188/1286536

Citation Formats


                    The Materials Project. Materials Data on LaH12S2NO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286536.

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                    The Materials Project. Materials Data on LaH12S2NO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286536

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                    The Materials Project. 2020.  
"Materials Data on LaH12S2NO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286536.  https://www.osti.gov/servlets/purl/1286536. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1286536,

  title        = {Materials Data on LaH12S2NO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaH4SO6NH2O2(H2O)2H2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight water molecules; four H2SO2 clusters; and four LaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2+ atom. The H–S bond length is 1.38 Å. S2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.68 Å) S–O bond length. There are two 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 single-bond geometry to one H1+ and one S2+ atom. In each LaH4SO6 ribbon, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.71 Å. 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 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one S2+ atom.},

  doi          = {10.17188/1286536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286536

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