Materials Data on Rb2CaH4 by Materials Project

doi:10.17188/1200130

Title: Materials Data on Rb2CaH4 by Materials Project

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Abstract

Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.19 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.31 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-24517

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; Rb2CaH4; Ca-H-Rb

OSTI Identifier:: 1200130

DOI:: https://doi.org/10.17188/1200130

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                    The Materials Project. Materials Data on Rb2CaH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200130.

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                    The Materials Project. Materials Data on Rb2CaH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200130

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                    The Materials Project. 2020.  
"Materials Data on Rb2CaH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200130.  https://www.osti.gov/servlets/purl/1200130. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1200130,

  title        = {Materials Data on Rb2CaH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.19 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.31 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1200130},

  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/10.17188/1200130

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