Materials Data on LiB(HO2)2 by Materials Project

doi:10.17188/1285300

Title: Materials Data on LiB(HO2)2 by Materials Project

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Abstract

LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in amore »« less

Publication Date:: Sun May 03 04:00:00 UTC 2020

Other Number(s):: mp-698205

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-H-Li-O; LiB(HO2)2; crystal structure

OSTI Identifier:: 1285300

DOI:: https://doi.org/10.17188/1285300

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                    Materials Data on LiB(HO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285300.

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                    Materials Data on LiB(HO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285300

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                    2020.  
"Materials Data on LiB(HO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285300.  https://www.osti.gov/servlets/purl/1285300. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1285300,

  title        = {Materials Data on LiB(HO2)2 by Materials Project},

  
  abstractNote = {LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.},

  doi          = {10.17188/1285300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 04:00:00 UTC 2020},

  month        = {Sun May 03 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1285300

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