Materials Data on DyFeH8C6(N3O2)2 by Materials Project

doi:10.17188/1288427

Title: Materials Data on DyFeH8C6(N3O2)2 by Materials Project

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Abstract

FeDyC6H4(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 DyC6H4(N3O)2 clusters. In each DyC6H4(N3O)2 cluster, Dy3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Dy–N bond lengths. Both Dy–O bond lengths are 2.36 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 linear geometry to one Dy3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Dy3+ 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 Dy3+ and two equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-745208

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; DyFeH8C6(N3O2)2; C-Dy-Fe-H-N-O

OSTI Identifier:: 1288427

DOI:: https://doi.org/10.17188/1288427

Citation Formats


                    The Materials Project. Materials Data on DyFeH8C6(N3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288427.

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                    The Materials Project. Materials Data on DyFeH8C6(N3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288427

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                    The Materials Project. 2020.  
"Materials Data on DyFeH8C6(N3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288427.  https://www.osti.gov/servlets/purl/1288427. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288427,

  title        = {Materials Data on DyFeH8C6(N3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeDyC6H4(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 DyC6H4(N3O)2 clusters. In each DyC6H4(N3O)2 cluster, Dy3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Dy–N bond lengths. Both Dy–O bond lengths are 2.36 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 linear geometry to one Dy3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Dy3+ 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 Dy3+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1288427},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288427

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