Materials Data on NaTm(SO4)2 by Materials Project

doi:10.17188/1300923

Title: Materials Data on NaTm(SO4)2 by Materials Project

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Abstract

NaTm(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bentmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-7719

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; NaTm(SO4)2; Na-O-S-Tm

OSTI Identifier:: 1300923

DOI:: https://doi.org/10.17188/1300923

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                    The Materials Project. Materials Data on NaTm(SO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300923.

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                    The Materials Project. Materials Data on NaTm(SO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300923

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                    The Materials Project. 2020.  
"Materials Data on NaTm(SO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300923.  https://www.osti.gov/servlets/purl/1300923. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1300923,

  title        = {Materials Data on NaTm(SO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTm(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom.},

  doi          = {10.17188/1300923},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300923

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