Materials Data on Rb3Mn2Br7 by Materials Project

doi:10.17188/1202140

Title: Materials Data on Rb3Mn2Br7 by Materials Project

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Abstract

Rb3Mn2Br7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with four equivalent RbBr12 cuboctahedra, faces with four equivalent RbBr12 cuboctahedra, and faces with eight equivalent MnBr6 octahedra. There are eight shorter (3.80 Å) and four longer (3.82 Å) Rb–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with five equivalent MnBr6 octahedra and faces with four equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–Br bond distances ranging from 2.63–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28002

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; Rb3Mn2Br7; Br-Mn-Rb

OSTI Identifier:: 1202140

DOI:: https://doi.org/10.17188/1202140

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                    The Materials Project. Materials Data on Rb3Mn2Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202140.

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                    The Materials Project. Materials Data on Rb3Mn2Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202140

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                    The Materials Project. 2020.  
"Materials Data on Rb3Mn2Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202140.  https://www.osti.gov/servlets/purl/1202140. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202140,

  title        = {Materials Data on Rb3Mn2Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Mn2Br7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with four equivalent RbBr12 cuboctahedra, faces with four equivalent RbBr12 cuboctahedra, and faces with eight equivalent MnBr6 octahedra. There are eight shorter (3.80 Å) and four longer (3.82 Å) Rb–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with five equivalent MnBr6 octahedra and faces with four equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–Br bond distances ranging from 2.63–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with sixteen BrRb4Mn2 octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1202140},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202140

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