Materials Data on Ba3Sn2O7 by Materials Project

doi:10.17188/1300124

Title: Materials Data on Ba3Sn2O7 by Materials Project

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Abstract

Ba3Sn2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five equivalent SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.08 Å) and five longer (2.10 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Sn2 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-770846

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; Ba3Sn2O7; Ba-O-Sn

OSTI Identifier:: 1300124

DOI:: https://doi.org/10.17188/1300124

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                    The Materials Project. Materials Data on Ba3Sn2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300124.

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                    The Materials Project. Materials Data on Ba3Sn2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300124

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                    The Materials Project. 2020.  
"Materials Data on Ba3Sn2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300124.  https://www.osti.gov/servlets/purl/1300124. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300124,

  title        = {Materials Data on Ba3Sn2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Sn2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five equivalent SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.08 Å) and five longer (2.10 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Sn4+ atom.},

  doi          = {10.17188/1300124},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300124

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