Materials Data on HoAl3(H3C)12 by Materials Project

doi:10.17188/1738967

Title: Materials Data on HoAl3(H3C)12 by Materials Project

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Abstract

HoAl3(CH3)12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four HoAl3(CH3)12 clusters. Ho3+ is bonded in a 6-coordinate geometry to six C4- and twelve H1+ atoms. There are two shorter (2.53 Å) and four longer (2.54 Å) Ho–C bond lengths. There are a spread of Ho–H bond distances ranging from 2.61–2.69 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 1.98–2.09 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1197331

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; HoAl3(H3C)12; Al-C-H-Ho

OSTI Identifier:: 1738967

DOI:: https://doi.org/10.17188/1738967

Citation Formats


                    The Materials Project. Materials Data on HoAl3(H3C)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738967.

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                    The Materials Project. Materials Data on HoAl3(H3C)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738967

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                    The Materials Project. 2020.  
"Materials Data on HoAl3(H3C)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738967.  https://www.osti.gov/servlets/purl/1738967. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1738967,

  title        = {Materials Data on HoAl3(H3C)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoAl3(CH3)12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four HoAl3(CH3)12 clusters. Ho3+ is bonded in a 6-coordinate geometry to six C4- and twelve H1+ atoms. There are two shorter (2.53 Å) and four longer (2.54 Å) Ho–C bond lengths. There are a spread of Ho–H bond distances ranging from 2.61–2.69 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 1.98–2.09 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. All C–H bond lengths are 1.11 Å. In the fifth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and 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 Ho3+ and 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 Ho3+ and 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 Ho3+ and 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 Ho3+ and 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.},

  doi          = {10.17188/1738967},

  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/10.17188/1738967

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