Materials Data on LiBeH8CNOF4 by Materials Project

doi:10.17188/1268393

Title: Materials Data on LiBeH8CNOF4 by Materials Project

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Abstract

LiBeF4CH3NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules; four water molecules; and one LiBeF4 sheet oriented in the (0, 0, 1) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-560581

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; LiBeH8CNOF4; Be-C-F-H-Li-N-O

OSTI Identifier:: 1268393

DOI:: https://doi.org/10.17188/1268393

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                    The Materials Project. Materials Data on LiBeH8CNOF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268393.

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                    The Materials Project. Materials Data on LiBeH8CNOF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268393

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                    The Materials Project. 2020.  
"Materials Data on LiBeH8CNOF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268393.  https://www.osti.gov/servlets/purl/1268393. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268393,

  title        = {Materials Data on LiBeH8CNOF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBeF4CH3NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules; four water molecules; and one LiBeF4 sheet oriented in the (0, 0, 1) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.},

  doi          = {10.17188/1268393},

  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/10.17188/1268393

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