Materials Data on FeH21C7S3N by Materials Project

doi:10.17188/1662357

Title: Materials Data on FeH21C7S3N by Materials Project

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Abstract

FeH9(CS)3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two FeH9(CS)3 clusters. In each FeH9(CS)3 cluster, Fe2+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.84 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201806

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; FeH21C7S3N; C-Fe-H-N-S

OSTI Identifier:: 1662357

DOI:: https://doi.org/10.17188/1662357

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                    The Materials Project. Materials Data on FeH21C7S3N by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662357.

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                    The Materials Project. Materials Data on FeH21C7S3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1662357

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                    The Materials Project. 2019.  
"Materials Data on FeH21C7S3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1662357.  https://www.osti.gov/servlets/purl/1662357. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662357,

  title        = {Materials Data on FeH21C7S3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeH9(CS)3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two FeH9(CS)3 clusters. In each FeH9(CS)3 cluster, Fe2+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.84 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.83 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe2+ and one C2- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C2- atom.},

  doi          = {10.17188/1662357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662357

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