Materials Data on SmH6C2SNO9 by Materials Project

doi:10.17188/1688098

Title: Materials Data on SmH6C2SNO9 by Materials Project

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Abstract

SmC2H2SO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one SmC2H2SO9 framework. In the SmC2H2SO9 framework, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 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 0.98 Å. S2- 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. There are nine inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1205082

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; SmH6C2SNO9; C-H-N-O-S-Sm

OSTI Identifier:: 1688098

DOI:: https://doi.org/10.17188/1688098

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                    The Materials Project. Materials Data on SmH6C2SNO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688098.

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                    The Materials Project. Materials Data on SmH6C2SNO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688098

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                    The Materials Project. 2020.  
"Materials Data on SmH6C2SNO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688098.  https://www.osti.gov/servlets/purl/1688098. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1688098,

  title        = {Materials Data on SmH6C2SNO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmC2H2SO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one SmC2H2SO9 framework. In the SmC2H2SO9 framework, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 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 0.98 Å. S2- 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms.},

  doi          = {10.17188/1688098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688098

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