Materials Data on AlH10C3N6OF5 by Materials Project

doi:10.17188/1686552

Title: Materials Data on AlH10C3N6OF5 by Materials Project

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Abstract

AlC3N6H10OF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3N6H10OF5 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1215048

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; AlH10C3N6OF5; Al-C-F-H-N-O

OSTI Identifier:: 1686552

DOI:: https://doi.org/10.17188/1686552

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                    The Materials Project. Materials Data on AlH10C3N6OF5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686552.

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                    The Materials Project. Materials Data on AlH10C3N6OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686552

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                    The Materials Project. 2019.  
"Materials Data on AlH10C3N6OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686552.  https://www.osti.gov/servlets/purl/1686552. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1686552,

  title        = {Materials Data on AlH10C3N6OF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlC3N6H10OF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3N6H10OF5 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.48 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom.},

  doi          = {10.17188/1686552},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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