Materials Data on ThPbI12 by Materials Project

doi:10.17188/1738198

Title: Materials Data on ThPbI12 by Materials Project

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Abstract

ThI6PbI6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one PbI6 sheet oriented in the (0, 0, 1) direction and one ThI6 sheet oriented in the (0, 0, 1) direction. In the PbI6 sheet, Pb2+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Pb–I bond distances ranging from 3.04–3.93 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two I+0.50- atoms. There are one shorter (2.96 Å) and one longer (3.33 Å) I–I bond lengths. In the second I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent I+0.50- atoms. Both I–I bond lengths are 3.47 Å. In the third I+0.50- site, I+0.50- is bonded in a linear geometry to two equivalent I+0.50- atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 1-coordinate geometry to one Pb2+ and two I+0.50- atoms. The I–I bond length is 2.78 Å. In the ThI6 sheet, Th4+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Th–I bond distances ranging from 2.96–3.56more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1101129

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; ThPbI12; I-Pb-Th

OSTI Identifier:: 1738198

DOI:: https://doi.org/10.17188/1738198

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                    The Materials Project. Materials Data on ThPbI12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738198.

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                    The Materials Project. Materials Data on ThPbI12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738198

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                    The Materials Project. 2020.  
"Materials Data on ThPbI12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738198.  https://www.osti.gov/servlets/purl/1738198. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738198,

  title        = {Materials Data on ThPbI12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThI6PbI6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one PbI6 sheet oriented in the (0, 0, 1) direction and one ThI6 sheet oriented in the (0, 0, 1) direction. In the PbI6 sheet, Pb2+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Pb–I bond distances ranging from 3.04–3.93 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two I+0.50- atoms. There are one shorter (2.96 Å) and one longer (3.33 Å) I–I bond lengths. In the second I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent I+0.50- atoms. Both I–I bond lengths are 3.47 Å. In the third I+0.50- site, I+0.50- is bonded in a linear geometry to two equivalent I+0.50- atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 1-coordinate geometry to one Pb2+ and two I+0.50- atoms. The I–I bond length is 2.78 Å. In the ThI6 sheet, Th4+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Th–I bond distances ranging from 2.96–3.56 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a single-bond geometry to one Th4+ atom. In the second I+0.50- site, I+0.50- is bonded in a distorted linear geometry to two equivalent I+0.50- atoms. Both I–I bond lengths are 3.01 Å. In the third I+0.50- site, I+0.50- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two I+0.50- atoms. The I–I bond length is 3.23 Å.},

  doi          = {10.17188/1738198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738198

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