Materials Data on Ba3In2WO9 by Materials Project

doi:10.17188/1675435

Title: Materials Data on Ba3In2WO9 by Materials Project

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Abstract

Ba3WIn2O9 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 InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 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 InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1228476

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; Ba3In2WO9; Ba-In-O-W

OSTI Identifier:: 1675435

DOI:: https://doi.org/10.17188/1675435

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                    The Materials Project. Materials Data on Ba3In2WO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675435.

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                    The Materials Project. Materials Data on Ba3In2WO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675435

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                    The Materials Project. 2020.  
"Materials Data on Ba3In2WO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675435.  https://www.osti.gov/servlets/purl/1675435. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1675435,

  title        = {Materials Data on Ba3In2WO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3WIn2O9 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 InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 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 InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 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 In–O bond distances ranging from 2.10–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 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 (2.04 Å) and four longer (2.29 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.16 Å) and two longer (2.19 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one In3+ atom.},

  doi          = {10.17188/1675435},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675435

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