Materials Data on Na2H10SO5 by Materials Project

doi:10.17188/1199870

Title: Materials Data on Na2H10SO5 by Materials Project

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Abstract

Na2H10SO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2H10SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.38 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four equivalent O2- atoms. The Na–S bond length is 2.95 Å. All Na–O bond lengths are 2.40 Å. There are three 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 1.00 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 0.99 Å. S2- is bonded in a single-bond geometry to one Na1+ atom. There are two inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-24029

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; Na2H10SO5; H-Na-O-S

OSTI Identifier:: 1199870

DOI:: https://doi.org/10.17188/1199870

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                    The Materials Project. Materials Data on Na2H10SO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199870.

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                    The Materials Project. Materials Data on Na2H10SO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199870

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                    The Materials Project. 2020.  
"Materials Data on Na2H10SO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199870.  https://www.osti.gov/servlets/purl/1199870. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1199870,

  title        = {Materials Data on Na2H10SO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2H10SO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2H10SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.38 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four equivalent O2- atoms. The Na–S bond length is 2.95 Å. All Na–O bond lengths are 2.40 Å. There are three 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 1.00 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 0.99 Å. S2- is bonded in a single-bond geometry to one Na1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1199870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199870

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