Materials Data on YbSmO3 by Materials Project

doi:10.17188/1288704

Title: Materials Data on YbSmO3 by Materials Project

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Abstract

YbSmO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-752596

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; YbSmO3; O-Sm-Yb

OSTI Identifier:: 1288704

DOI:: https://doi.org/10.17188/1288704

Citation Formats


                    The Materials Project. Materials Data on YbSmO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288704.

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                    The Materials Project. Materials Data on YbSmO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288704

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                    The Materials Project. 2020.  
"Materials Data on YbSmO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288704.  https://www.osti.gov/servlets/purl/1288704. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288704,

  title        = {Materials Data on YbSmO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbSmO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five SmO6 octahedra, corners with six YbO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five YbO6 octahedra, corners with six SmO6 octahedra, edges with two equivalent YbO6 octahedra, and a faceface with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra. In the sixth O2- site, O2- is bonded to two Yb3+ and two equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OYb2Sm2 tetrahedra.},

  doi          = {10.17188/1288704},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288704

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