Materials Data on Li2FeBAsO7 by Materials Project

doi:10.17188/1728770

Title: Materials Data on Li2FeBAsO7 by Materials Project

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Abstract

Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li,more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1177952

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; Li2FeBAsO7; As-B-Fe-Li-O

OSTI Identifier:: 1728770

DOI:: https://doi.org/10.17188/1728770

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                    The Materials Project. Materials Data on Li2FeBAsO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728770.

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                    The Materials Project. Materials Data on Li2FeBAsO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728770

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                    The Materials Project. 2020.  
"Materials Data on Li2FeBAsO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728770.  https://www.osti.gov/servlets/purl/1728770. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1728770,

  title        = {Materials Data on Li2FeBAsO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.},

  doi          = {10.17188/1728770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1728770

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