Materials Data on CuMo3I7 by Materials Project

doi:10.17188/1203834

Title: Materials Data on CuMo3I7 by Materials Project

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Abstract

Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29440

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; CuMo3I7; Cu-I-Mo

OSTI Identifier:: 1203834

DOI:: https://doi.org/10.17188/1203834

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                    The Materials Project. Materials Data on CuMo3I7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203834.

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                    The Materials Project. Materials Data on CuMo3I7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203834

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                    The Materials Project. 2020.  
"Materials Data on CuMo3I7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203834.  https://www.osti.gov/servlets/purl/1203834. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203834,

  title        = {Materials Data on CuMo3I7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the fifth I1- site, I1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mo2+ and one Cu1+ atom. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms.},

  doi          = {10.17188/1203834},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203834

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