Materials Data on LiBH2OF4 by Materials Project

doi:10.17188/1287664

Title: Materials Data on LiBH2OF4 by Materials Project

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Abstract

LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-730585

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; LiBH2OF4; B-F-H-Li-O

OSTI Identifier:: 1287664

DOI:: https://doi.org/10.17188/1287664

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                    The Materials Project. Materials Data on LiBH2OF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287664.

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                    The Materials Project. Materials Data on LiBH2OF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287664

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                    The Materials Project. 2020.  
"Materials Data on LiBH2OF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287664.  https://www.osti.gov/servlets/purl/1287664. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1287664,

  title        = {Materials Data on LiBH2OF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.},

  doi          = {10.17188/1287664},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287664

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