Materials Data on La2Ta3(SeO4)2 by Materials Project

doi:10.17188/1696077

Title: Materials Data on La2Ta3(SeO4)2 by Materials Project

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Abstract

La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.37 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1211581

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; La2Ta3(SeO4)2; La-O-Se-Ta

OSTI Identifier:: 1696077

DOI:: https://doi.org/10.17188/1696077

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                    The Materials Project. Materials Data on La2Ta3(SeO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696077.

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                    The Materials Project. Materials Data on La2Ta3(SeO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696077

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                    The Materials Project. 2020.  
"Materials Data on La2Ta3(SeO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696077.  https://www.osti.gov/servlets/purl/1696077. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1696077,

  title        = {Materials Data on La2Ta3(SeO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.37 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.},

  doi          = {10.17188/1696077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1696077

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