Materials Data on BaSm2Ti3O10 by Materials Project

doi:10.17188/1672270

Title: Materials Data on BaSm2Ti3O10 by Materials Project

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Abstract

BaSm2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.97 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1197030

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; BaSm2Ti3O10; Ba-O-Sm-Ti

OSTI Identifier:: 1672270

DOI:: https://doi.org/10.17188/1672270

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                    The Materials Project. Materials Data on BaSm2Ti3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672270.

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                    The Materials Project. Materials Data on BaSm2Ti3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672270

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                    The Materials Project. 2020.  
"Materials Data on BaSm2Ti3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672270.  https://www.osti.gov/servlets/purl/1672270. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1672270,

  title        = {Materials Data on BaSm2Ti3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSm2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.97 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSm2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two equivalent Sm3+, and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1672270},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672270

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