Materials Data on CsPPb(IF3)2 by Materials Project

doi:10.17188/1351455

Title: Materials Data on CsPPb(IF3)2 by Materials Project

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Abstract

CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight F1- atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent CsF8 hexagonal bipyramids and edges with four equivalent PF6 octahedra. All Cs–F bond lengths are 3.49 Å. Pb2+ is bonded to four equivalent I1- and two equivalent F1- atoms to form distorted PbI4F2 octahedra that share corners with two equivalent PF6 octahedra and corners with four equivalent PbI4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.15 Å. Both Pb–F bond lengths are 2.65 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with two equivalent PbI4F2 octahedra and edges with four equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.64 Å) and two longer (1.65 Å) P–F bond length. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1021466

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; CsPPb(IF3)2; Cs-F-I-P-Pb

OSTI Identifier:: 1351455

DOI:: https://doi.org/10.17188/1351455

Citation Formats


                    The Materials Project. Materials Data on CsPPb(IF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351455.

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                    The Materials Project. Materials Data on CsPPb(IF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1351455

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                    The Materials Project. 2020.  
"Materials Data on CsPPb(IF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1351455.  https://www.osti.gov/servlets/purl/1351455. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1351455,

  title        = {Materials Data on CsPPb(IF3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight F1- atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent CsF8 hexagonal bipyramids and edges with four equivalent PF6 octahedra. All Cs–F bond lengths are 3.49 Å. Pb2+ is bonded to four equivalent I1- and two equivalent F1- atoms to form distorted PbI4F2 octahedra that share corners with two equivalent PF6 octahedra and corners with four equivalent PbI4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.15 Å. Both Pb–F bond lengths are 2.65 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with two equivalent PbI4F2 octahedra and edges with four equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.64 Å) and two longer (1.65 Å) P–F bond length. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.},

  doi          = {10.17188/1351455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1351455

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