Materials Data on Rb3Br2Cl by Materials Project

doi:10.17188/1664018

Title: Materials Data on Rb3Br2Cl by Materials Project

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Abstract

Rb3Br2Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of corner and edge-sharing RbBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.46 Å) and one longer (3.50 Å) Rb–Br bond lengths. The Rb–Cl bond length is 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. In the third Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share a cornercorner with one ClRb6 octahedra, corners with five equivalent BrRb6 octahedra, edges withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1219643

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; Rb3Br2Cl; Br-Cl-Rb

OSTI Identifier:: 1664018

DOI:: https://doi.org/10.17188/1664018

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                    The Materials Project. Materials Data on Rb3Br2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664018.

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                    The Materials Project. Materials Data on Rb3Br2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1664018

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                    The Materials Project. 2020.  
"Materials Data on Rb3Br2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1664018.  https://www.osti.gov/servlets/purl/1664018. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1664018,

  title        = {Materials Data on Rb3Br2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Br2Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of corner and edge-sharing RbBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.46 Å) and one longer (3.50 Å) Rb–Br bond lengths. The Rb–Cl bond length is 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. In the third Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share a cornercorner with one ClRb6 octahedra, corners with five equivalent BrRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Rb1+ atoms to form ClRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent ClRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1664018},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1664018

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