Materials Data on RbCaCl3 by Materials Project

doi:10.17188/1317283

Title: Materials Data on RbCaCl3 by Materials Project

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Abstract

RbCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.77–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.71 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-998197

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; RbCaCl3; Ca-Cl-Rb

OSTI Identifier:: 1317283

DOI:: https://doi.org/10.17188/1317283

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                    The Materials Project. Materials Data on RbCaCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317283.

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                    The Materials Project. Materials Data on RbCaCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317283

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                    The Materials Project. 2020.  
"Materials Data on RbCaCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317283.  https://www.osti.gov/servlets/purl/1317283. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317283,

  title        = {Materials Data on RbCaCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.77–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.71 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1317283},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317283

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