Materials Data on SbH32C8N4Cl7 by Materials Project

doi:10.17188/1286560

Title: Materials Data on SbH32C8N4Cl7 by Materials Project

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Abstract

((CH3)2NH2)2C4N2H16ClSbCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two SbCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- and one Cl1- atom.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-708994

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; SbH32C8N4Cl7; C-Cl-H-N-Sb

OSTI Identifier:: 1286560

DOI:: https://doi.org/10.17188/1286560

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                    The Materials Project. Materials Data on SbH32C8N4Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286560.

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                    The Materials Project. Materials Data on SbH32C8N4Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286560

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                    The Materials Project. 2020.  
"Materials Data on SbH32C8N4Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286560.  https://www.osti.gov/servlets/purl/1286560. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286560,

  title        = {Materials Data on SbH32C8N4Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {((CH3)2NH2)2C4N2H16ClSbCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two SbCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. 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. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.59–2.83 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1286560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286560

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