Materials Data on SbH11(CO)3 by Materials Project

doi:10.17188/1681712

Title: Materials Data on SbH11(CO)3 by Materials Project

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Abstract

C3SbH9O2H2O is alpha Pu-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and eight C3SbH9O2 clusters. In each C3SbH9O2 cluster, there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. All C–H bond lengths are 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.13 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3- is bonded in a distorted trigonal bipyramidal geometry to three C+0.67- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bondedmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1201584

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-H-O-Sb; SbH11(CO)3; crystal structure

OSTI Identifier:: 1681712

DOI:: https://doi.org/10.17188/1681712

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                    Materials Data on SbH11(CO)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681712.

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                    Materials Data on SbH11(CO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681712

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                    2019.  
"Materials Data on SbH11(CO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681712.  https://www.osti.gov/servlets/purl/1681712. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1681712,

  title        = {Materials Data on SbH11(CO)3 by Materials Project},

  
  abstractNote = {C3SbH9O2H2O is alpha Pu-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and eight C3SbH9O2 clusters. In each C3SbH9O2 cluster, there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. All C–H bond lengths are 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.13 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3- is bonded in a distorted trigonal bipyramidal geometry to three C+0.67- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3- atom.},

  doi          = {10.17188/1681712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1681712

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