Materials Data on SmFeH8C6(N3O2)2 by Materials Project

doi:10.17188/1672395

Title: Materials Data on SmFeH8C6(N3O2)2 by Materials Project

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Abstract

FeSmC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four SmC6H4(N3O)2 clusters. In each SmC6H4(N3O)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.53 Å) Sm–N bond lengths. Both Sm–O bond lengths are 2.45 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sm3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1198412

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Fe-H-N-O-Sm; SmFeH8C6(N3O2)2; crystal structure

OSTI Identifier:: 1672395

DOI:: https://doi.org/10.17188/1672395

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                    Materials Data on SmFeH8C6(N3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672395.

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                    Materials Data on SmFeH8C6(N3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672395

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                    2020.  
"Materials Data on SmFeH8C6(N3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672395.  https://www.osti.gov/servlets/purl/1672395. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1672395,

  title        = {Materials Data on SmFeH8C6(N3O2)2 by Materials Project},

  
  abstractNote = {FeSmC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four SmC6H4(N3O)2 clusters. In each SmC6H4(N3O)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.53 Å) Sm–N bond lengths. Both Sm–O bond lengths are 2.45 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sm3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1672395},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672395

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