Materials Data on La3As2BrO7 by Materials Project

doi:10.17188/1741866

Title: Materials Data on La3As2BrO7 by Materials Project

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Abstract

La3As2O7Br crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.41 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Br bond length is 3.14 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1203678

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; La3As2BrO7; As-Br-La-O

OSTI Identifier:: 1741866

DOI:: https://doi.org/10.17188/1741866

Citation Formats


                    The Materials Project. Materials Data on La3As2BrO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741866.

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                    The Materials Project. Materials Data on La3As2BrO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741866

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                    The Materials Project. 2020.  
"Materials Data on La3As2BrO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741866.  https://www.osti.gov/servlets/purl/1741866. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1741866,

  title        = {Materials Data on La3As2BrO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3As2O7Br crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.41 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Br bond length is 3.14 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.},

  doi          = {10.17188/1741866},

  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/10.17188/1741866

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