Materials Data on FeB18H32(C4S)2 by Materials Project

doi:10.17188/1291318

Title: Materials Data on FeB18H32(C4S)2 by Materials Project

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Abstract

FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-31

Other Number(s):: mp-758974

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; FeB18H32(C4S)2; B-C-Fe-H-S

OSTI Identifier:: 1291318

DOI:: https://doi.org/10.17188/1291318

Citation Formats


                    The Materials Project. Materials Data on FeB18H32(C4S)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291318.

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                    The Materials Project. Materials Data on FeB18H32(C4S)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291318

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                    The Materials Project. 2020.  
"Materials Data on FeB18H32(C4S)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291318.  https://www.osti.gov/servlets/purl/1291318. Pub date:Sun May 31 00:00:00 EDT 2020

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@article{osti_1291318,

  title        = {Materials Data on FeB18H32(C4S)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.33+ and two C4- atoms. In each FeB10(C2H7)2 cluster, Fe2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. There are five inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.88+ atom. Both B–C bond lengths are 1.73 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the fifth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom.},

  doi          = {10.17188/1291318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1291318

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