Materials Data on RbMo3Cl7 by Materials Project

doi:10.17188/1672517

Title: Materials Data on RbMo3Cl7 by Materials Project

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Abstract

RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209508

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; RbMo3Cl7; Cl-Mo-Rb

OSTI Identifier:: 1672517

DOI:: https://doi.org/10.17188/1672517

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                    The Materials Project. Materials Data on RbMo3Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672517.

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                    The Materials Project. Materials Data on RbMo3Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672517

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                    The Materials Project. 2020.  
"Materials Data on RbMo3Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672517.  https://www.osti.gov/servlets/purl/1672517. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1672517,

  title        = {Materials Data on RbMo3Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom.},

  doi          = {10.17188/1672517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672517

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