Materials Data on NaH2SO4 by Materials Project

doi:10.17188/1286255

Title: Materials Data on NaH2SO4 by Materials Project

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Abstract

NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to five O atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second Omore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-706679

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; NaH2SO4; H-Na-O-S

OSTI Identifier:: 1286255

DOI:: https://doi.org/10.17188/1286255

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                    The Materials Project. Materials Data on NaH2SO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286255.

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                    The Materials Project. Materials Data on NaH2SO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286255

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                    The Materials Project. 2020.  
"Materials Data on NaH2SO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286255.  https://www.osti.gov/servlets/purl/1286255. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286255,

  title        = {Materials Data on NaH2SO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to five O atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent H and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.},

  doi          = {10.17188/1286255},

  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/10.17188/1286255

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