Materials Data on HfPbS3 by Materials Project

doi:10.17188/1197376

Title: Materials Data on HfPbS3 by Materials Project

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Abstract

PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-22147

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; HfPbS3; Hf-Pb-S

OSTI Identifier:: 1197376

DOI:: https://doi.org/10.17188/1197376

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                    The Materials Project. Materials Data on HfPbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197376.

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                    The Materials Project. Materials Data on HfPbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197376

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                    The Materials Project. 2020.  
"Materials Data on HfPbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197376.  https://www.osti.gov/servlets/purl/1197376. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197376,

  title        = {Materials Data on HfPbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.},

  doi          = {10.17188/1197376},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197376

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