Materials Data on Rb2Mo(CO4)2 by Materials Project

doi:10.17188/1749786

Title: Materials Data on Rb2Mo(CO4)2 by Materials Project

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Abstract

Rb2Mo(CO4)2 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.50 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1202471

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; Rb2Mo(CO4)2; C-Mo-O-Rb

OSTI Identifier:: 1749786

DOI:: https://doi.org/10.17188/1749786

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                    The Materials Project. Materials Data on Rb2Mo(CO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749786.

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                    The Materials Project. Materials Data on Rb2Mo(CO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749786

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                    The Materials Project. 2020.  
"Materials Data on Rb2Mo(CO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749786.  https://www.osti.gov/servlets/purl/1749786. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749786,

  title        = {Materials Data on Rb2Mo(CO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Mo(CO4)2 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.50 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one C4+, and one O2- atom. The O–O bond length is 2.98 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two O2- atoms. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Mo6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one C4+ atom.},

  doi          = {10.17188/1749786},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749786

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