Materials Data on BaNd2Cu(MoO4)4 by Materials Project

doi:10.17188/1740638

Title: Materials Data on BaNd2Cu(MoO4)4 by Materials Project

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Abstract

BaNd2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.06 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–1.89 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1214581

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; BaNd2Cu(MoO4)4; Ba-Cu-Mo-Nd-O

OSTI Identifier:: 1740638

DOI:: https://doi.org/10.17188/1740638

Citation Formats


                    The Materials Project. Materials Data on BaNd2Cu(MoO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740638.

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                    The Materials Project. Materials Data on BaNd2Cu(MoO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740638

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                    The Materials Project. 2020.  
"Materials Data on BaNd2Cu(MoO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740638.  https://www.osti.gov/servlets/purl/1740638. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1740638,

  title        = {Materials Data on BaNd2Cu(MoO4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNd2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.06 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–1.89 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one Mo+5.75+ atom.},

  doi          = {10.17188/1740638},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740638

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