Materials Data on SnSb2H24C8(SCl)2 by Materials Project

doi:10.17188/1302203

Title: Materials Data on SnSb2H24C8(SCl)2 by Materials Project

Abstract

SnC8Sb2H24(SCl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC8Sb2H24(SCl)2 clusters. Sn4+ is bonded to two equivalent C2-, two equivalent S2-, and two equivalent Cl1- atoms to form SnC2S2Cl2 octahedra that share corners with two equivalent SbC3S tetrahedra. Both Sn–C bond lengths are 2.16 Å. Both Sn–S bond lengths are 2.79 Å. Both Sn–Cl bond lengths are 2.64 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–Hmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-773893

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; SnSb2H24C8(SCl)2; C-Cl-H-S-Sb-Sn

OSTI Identifier:: 1302203

DOI:: 10.17188/1302203

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                    The Materials Project. Materials Data on SnSb2H24C8(SCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302203.

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                    The Materials Project. Materials Data on SnSb2H24C8(SCl)2 by Materials Project.  United States.  doi:10.17188/1302203.

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                    The Materials Project. 2020.  
"Materials Data on SnSb2H24C8(SCl)2 by Materials Project".  United States.  doi:10.17188/1302203.  https://www.osti.gov/servlets/purl/1302203. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1302203,

  title        = {Materials Data on SnSb2H24C8(SCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnC8Sb2H24(SCl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC8Sb2H24(SCl)2 clusters. Sn4+ is bonded to two equivalent C2-, two equivalent S2-, and two equivalent Cl1- atoms to form SnC2S2Cl2 octahedra that share corners with two equivalent SbC3S tetrahedra. Both Sn–C bond lengths are 2.16 Å. Both Sn–S bond lengths are 2.79 Å. Both Sn–Cl bond lengths are 2.64 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb3- is bonded to three C2- and one S2- atom to form SbC3S tetrahedra that share a cornercorner with one SnC2S2Cl2 octahedra. The corner-sharing octahedral tilt angles are 73°. The Sb–S bond length is 2.33 Å. There are twelve 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. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a water-like geometry to one Sn4+ and one Sb3- atom. Cl1- is bonded in a single-bond geometry to one Sn4+ atom.},

  doi          = {10.17188/1302203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
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