Materials Data on NaH8SeNO6 by Materials Project

doi:10.17188/1286442

Title: Materials Data on NaH8SeNO6 by Materials Project

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Abstract

NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-707532

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; NaH8SeNO6; H-N-Na-O-Se

OSTI Identifier:: 1286442

DOI:: https://doi.org/10.17188/1286442

Citation Formats


                    The Materials Project. Materials Data on NaH8SeNO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286442.

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                    The Materials Project. Materials Data on NaH8SeNO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286442

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                    The Materials Project. 2020.  
"Materials Data on NaH8SeNO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286442.  https://www.osti.gov/servlets/purl/1286442. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1286442,

  title        = {Materials Data on NaH8SeNO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},

  doi          = {10.17188/1286442},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286442

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