Materials Data on Ba3Sm2WO9 by Materials Project

doi:10.17188/1684516

Title: Materials Data on Ba3Sm2WO9 by Materials Project

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Abstract

Ba3Sm2WO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.20 Å. There are three inequivalent Sm3+ sites. In the first 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 WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–O bond distances ranging from 2.19–2.42 Å. In the second Sm3+ site, Sm3+ is bonded to six O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1228249

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; Ba3Sm2WO9; Ba-O-Sm-W

OSTI Identifier:: 1684516

DOI:: https://doi.org/10.17188/1684516

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                    The Materials Project. Materials Data on Ba3Sm2WO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684516.

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                    The Materials Project. Materials Data on Ba3Sm2WO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684516

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                    The Materials Project. 2020.  
"Materials Data on Ba3Sm2WO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684516.  https://www.osti.gov/servlets/purl/1684516. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684516,

  title        = {Materials Data on Ba3Sm2WO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Sm2WO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six SmO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.20 Å. There are three inequivalent Sm3+ sites. In the first 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 WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–O bond distances ranging from 2.19–2.42 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 WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.40 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six SmO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.23 Å) and four longer (2.29 Å) Sm–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six SmO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sm3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two Sm3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sm2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one W6+ atom.},

  doi          = {10.17188/1684516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684516

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