Materials Data on Ca2PI by Materials Project

doi:10.17188/1199187

Title: Materials Data on Ca2PI by Materials Project

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Abstract

Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of corner and edge-sharing CaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–P bond lengths are 2.86 Å. All Ca–I bond lengths are 3.41 Å. P3- is bonded to six equivalent Ca2+ atoms to form PCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°. I1- is bonded to six equivalent Ca2+ atoms to form distorted ICa6 octahedra that share corners with six equivalent PCa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-23040

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; Ca2PI; Ca-I-P

OSTI Identifier:: 1199187

DOI:: https://doi.org/10.17188/1199187

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                    The Materials Project. Materials Data on Ca2PI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199187.

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                    The Materials Project. Materials Data on Ca2PI by Materials Project.  United States.  doi:https://doi.org/10.17188/1199187

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                    The Materials Project. 2020.  
"Materials Data on Ca2PI by Materials Project".  United States.  doi:https://doi.org/10.17188/1199187.  https://www.osti.gov/servlets/purl/1199187. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199187,

  title        = {Materials Data on Ca2PI by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of corner and edge-sharing CaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–P bond lengths are 2.86 Å. All Ca–I bond lengths are 3.41 Å. P3- is bonded to six equivalent Ca2+ atoms to form PCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°. I1- is bonded to six equivalent Ca2+ atoms to form distorted ICa6 octahedra that share corners with six equivalent PCa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°.},

  doi          = {10.17188/1199187},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199187

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