Materials Data on Ba2MoO3F4 by Materials Project

doi:10.17188/1758157

Title: Materials Data on Ba2MoO3F4 by Materials Project

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Abstract

Ba2MoO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. Mo6+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–2.01 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mo6+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1214599

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; Ba2MoO3F4; Ba-F-Mo-O

OSTI Identifier:: 1758157

DOI:: https://doi.org/10.17188/1758157

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                    The Materials Project. Materials Data on Ba2MoO3F4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758157.

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                    The Materials Project. Materials Data on Ba2MoO3F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758157

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                    The Materials Project. 2020.  
"Materials Data on Ba2MoO3F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758157.  https://www.osti.gov/servlets/purl/1758157. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758157,

  title        = {Materials Data on Ba2MoO3F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2MoO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. Mo6+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–2.01 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Mo6+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},

  doi          = {10.17188/1758157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758157

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