Materials Data on La2Th2O7 by Materials Project

doi:10.17188/1288914

Title: Materials Data on La2Th2O7 by Materials Project

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Abstract

Th2La2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.50 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with two equivalent OLa2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OLa2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-753156

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; La2Th2O7; La-O-Th

OSTI Identifier:: 1288914

DOI:: https://doi.org/10.17188/1288914

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                    The Materials Project. Materials Data on La2Th2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288914.

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                    The Materials Project. Materials Data on La2Th2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288914

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                    The Materials Project. 2020.  
"Materials Data on La2Th2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288914.  https://www.osti.gov/servlets/purl/1288914. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1288914,

  title        = {Materials Data on La2Th2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2La2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.50 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with two equivalent OLa2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OLa2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra.},

  doi          = {10.17188/1288914},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288914

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