Materials Data on AlSiH9C3Cl2O by Materials Project

doi:10.17188/1200027

Title: Materials Data on AlSiH9C3Cl2O by Materials Project

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Abstract

AlSiC3H9OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AlSiC3H9OCl2 clusters. Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent SiC3O tetrahedra and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.83 Å. Both Al–Cl bond lengths are 2.12 Å. Si4+ is bonded to three C4- and one O2- atom to form SiC3O tetrahedra that share corners with two equivalent AlCl2O2 tetrahedra. All Si–C bond lengths are 1.87 Å. The Si–O bond length is 1.74 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-24308

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; AlSiH9C3Cl2O; Al-C-Cl-H-O-Si

OSTI Identifier:: 1200027

DOI:: https://doi.org/10.17188/1200027

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                    The Materials Project. Materials Data on AlSiH9C3Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200027.

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                    The Materials Project. Materials Data on AlSiH9C3Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1200027

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                    The Materials Project. 2020.  
"Materials Data on AlSiH9C3Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1200027.  https://www.osti.gov/servlets/purl/1200027. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1200027,

  title        = {Materials Data on AlSiH9C3Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlSiC3H9OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AlSiC3H9OCl2 clusters. Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent SiC3O tetrahedra and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.83 Å. Both Al–Cl bond lengths are 2.12 Å. Si4+ is bonded to three C4- and one O2- atom to form SiC3O tetrahedra that share corners with two equivalent AlCl2O2 tetrahedra. All Si–C bond lengths are 1.87 Å. The Si–O bond length is 1.74 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1200027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200027

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