Materials Data on La3Ta(Cl3O2)2 by Materials Project

doi:10.17188/1736390

Title: Materials Data on La3Ta(Cl3O2)2 by Materials Project

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Abstract

La3TaO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both La–O bond lengths are 2.40 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.12 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (2.01 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1211290

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; La3Ta(Cl3O2)2; Cl-La-O-Ta

OSTI Identifier:: 1736390

DOI:: https://doi.org/10.17188/1736390

Citation Formats


                    The Materials Project. Materials Data on La3Ta(Cl3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1736390.

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                    The Materials Project. Materials Data on La3Ta(Cl3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736390

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                    The Materials Project. 2020.  
"Materials Data on La3Ta(Cl3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1736390.  https://www.osti.gov/servlets/purl/1736390. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1736390,

  title        = {Materials Data on La3Ta(Cl3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3TaO4Cl6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both La–O bond lengths are 2.40 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.12 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (2.01 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.},

  doi          = {10.17188/1736390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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