Materials Data on Ba3WO6 by Materials Project

doi:10.17188/1285241

Title: Materials Data on Ba3WO6 by Materials Project

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Abstract

Ba3WO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-697853

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; Ba3WO6; Ba-O-W

OSTI Identifier:: 1285241

DOI:: https://doi.org/10.17188/1285241

Citation Formats


                    The Materials Project. Materials Data on Ba3WO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285241.

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                    The Materials Project. Materials Data on Ba3WO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285241

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                    The Materials Project. 2020.  
"Materials Data on Ba3WO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285241.  https://www.osti.gov/servlets/purl/1285241. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285241,

  title        = {Materials Data on Ba3WO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3WO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra.},

  doi          = {10.17188/1285241},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285241

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