Materials Data on Na2CdH4(SO5)2 by Materials Project

doi:10.17188/1285279

Title: Materials Data on Na2CdH4(SO5)2 by Materials Project

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Abstract

Na2CdH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. 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 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 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-698056

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; Na2CdH4(SO5)2; Cd-H-Na-O-S

OSTI Identifier:: 1285279

DOI:: https://doi.org/10.17188/1285279

Citation Formats


                    The Materials Project. Materials Data on Na2CdH4(SO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285279.

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                    The Materials Project. Materials Data on Na2CdH4(SO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285279

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                    The Materials Project. 2020.  
"Materials Data on Na2CdH4(SO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285279.  https://www.osti.gov/servlets/purl/1285279. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1285279,

  title        = {Materials Data on Na2CdH4(SO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2CdH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. 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 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 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S6+ atom.},

  doi          = {10.17188/1285279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285279

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