Materials Data on ZnSi4As2(H3C)12 by Materials Project

doi:10.17188/1275540

Title: Materials Data on ZnSi4As2(H3C)12 by Materials Project

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Abstract

ZnSi4As2(CH3)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZnSi4As2(CH3)12 cluster. Zn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of Zn–As bond distances ranging from 2.43–2.59 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.38 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–Asmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-570146

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; ZnSi4As2(H3C)12; As-C-H-Si-Zn

OSTI Identifier:: 1275540

DOI:: https://doi.org/10.17188/1275540

Citation Formats


                    The Materials Project. Materials Data on ZnSi4As2(H3C)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275540.

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                    The Materials Project. Materials Data on ZnSi4As2(H3C)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275540

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                    The Materials Project. 2020.  
"Materials Data on ZnSi4As2(H3C)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275540.  https://www.osti.gov/servlets/purl/1275540. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1275540,

  title        = {Materials Data on ZnSi4As2(H3C)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnSi4As2(CH3)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZnSi4As2(CH3)12 cluster. Zn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of Zn–As bond distances ranging from 2.43–2.59 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.38 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.38 Å. There are twelve 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 CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two 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. In the fourth 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 fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth 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 seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth 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 eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsZn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth 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 two inequivalent As3- sites. In the first As3- site, As3- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Si4+ atoms. In the second As3- site, As3- is bonded to two equivalent Zn2+ and two Si4+ atoms to form AsZn2Si2 tetrahedra that share corners with six CSiH3 tetrahedra and an edgeedge with one AsZn2Si2 tetrahedra. There are thirty-six 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. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.},

  doi          = {10.17188/1275540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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