Materials Data on RbMnCl3O2 by Materials Project

doi:10.17188/1667179

Title: Materials Data on RbMnCl3O2 by Materials Project

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Abstract

RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1193478

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; RbMnCl3O2; Cl-Mn-O-Rb

OSTI Identifier:: 1667179

DOI:: https://doi.org/10.17188/1667179

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                    The Materials Project. Materials Data on RbMnCl3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667179.

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                    The Materials Project. Materials Data on RbMnCl3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667179

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                    The Materials Project. 2020.  
"Materials Data on RbMnCl3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667179.  https://www.osti.gov/servlets/purl/1667179. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1667179,

  title        = {Materials Data on RbMnCl3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.},

  doi          = {10.17188/1667179},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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