Materials Data on Rb3Mn2Cl7 by Materials Project

doi:10.17188/1199590

Title: Materials Data on Rb3Mn2Cl7 by Materials Project

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Abstract

Rb3Mn2Cl7 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.62 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.60 Å) and four longer (3.61 Å) Rb–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–Cl bond distances ranging from 2.50–2.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-23556

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; Rb3Mn2Cl7; Cl-Mn-Rb

OSTI Identifier:: 1199590

DOI:: https://doi.org/10.17188/1199590

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                    The Materials Project. Materials Data on Rb3Mn2Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199590.

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                    The Materials Project. Materials Data on Rb3Mn2Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199590

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                    The Materials Project. 2020.  
"Materials Data on Rb3Mn2Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199590.  https://www.osti.gov/servlets/purl/1199590. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1199590,

  title        = {Materials Data on Rb3Mn2Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Mn2Cl7 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.62 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.60 Å) and four longer (3.61 Å) Rb–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–Cl bond distances ranging from 2.50–2.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with sixteen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1199590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199590

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