Materials Data on BaHfS3 by Materials Project

doi:10.17188/1317326

Title: Materials Data on BaHfS3 by Materials Project

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Abstract

BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-998419

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; BaHfS3; Ba-Hf-S

OSTI Identifier:: 1317326

DOI:: https://doi.org/10.17188/1317326

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                    The Materials Project. Materials Data on BaHfS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317326.

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                    The Materials Project. Materials Data on BaHfS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317326

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                    The Materials Project. 2020.  
"Materials Data on BaHfS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317326.  https://www.osti.gov/servlets/purl/1317326. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1317326,

  title        = {Materials Data on BaHfS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.},

  doi          = {10.17188/1317326},

  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/10.17188/1317326

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