Materials Data on Sm2TiO5 by Materials Project

doi:10.17188/1288600

Title: Materials Data on Sm2TiO5 by Materials Project

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Abstract

Sm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent TiO6 trigonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sm–O bond distances ranging from 2.27–2.43 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 trigonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent TiO6 trigonal bipyramids, and edges with two equivalent TiO6 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ti–O bond distances ranging from 1.85–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with ten OSm4 tetrahedra and edges with three OSm3Ti tetrahedra. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-752453

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; Sm2TiO5; O-Sm-Ti

OSTI Identifier:: 1288600

DOI:: https://doi.org/10.17188/1288600

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                    The Materials Project. Materials Data on Sm2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288600.

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                    The Materials Project. Materials Data on Sm2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288600

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                    The Materials Project. 2020.  
"Materials Data on Sm2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288600.  https://www.osti.gov/servlets/purl/1288600. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288600,

  title        = {Materials Data on Sm2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent TiO6 trigonal bipyramids, and edges with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sm–O bond distances ranging from 2.27–2.43 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 trigonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent TiO6 trigonal bipyramids, and edges with two equivalent TiO6 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ti–O bond distances ranging from 1.85–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with ten OSm4 tetrahedra and edges with three OSm3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Sm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ti4+ atom.},

  doi          = {10.17188/1288600},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288600

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