Materials Data on Ca3Pb3I14 by Materials Project

doi:10.17188/1300871

Title: Materials Data on Ca3Pb3I14 by Materials Project

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Abstract

Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-771827

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; Ca3Pb3I14; Ca-I-Pb

OSTI Identifier:: 1300871

DOI:: https://doi.org/10.17188/1300871

Citation Formats


                    The Materials Project. Materials Data on Ca3Pb3I14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300871.

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                    The Materials Project. Materials Data on Ca3Pb3I14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300871

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                    The Materials Project. 2020.  
"Materials Data on Ca3Pb3I14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300871.  https://www.osti.gov/servlets/purl/1300871. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1300871,

  title        = {Materials Data on Ca3Pb3I14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.15–3.19 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.17–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the thirteenth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms.},

  doi          = {10.17188/1300871},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1300871

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