Materials Data on MnCu2P2O9 by Materials Project

doi:10.17188/1676706

Title: Materials Data on MnCu2P2O9 by Materials Project

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Abstract

MnCu2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.41 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.37 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degreesmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197083

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; MnCu2P2O9; Cu-Mn-O-P

OSTI Identifier:: 1676706

DOI:: https://doi.org/10.17188/1676706

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                    The Materials Project. Materials Data on MnCu2P2O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676706.

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                    The Materials Project. Materials Data on MnCu2P2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676706

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                    The Materials Project. 2019.  
"Materials Data on MnCu2P2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676706.  https://www.osti.gov/servlets/purl/1676706. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676706,

  title        = {Materials Data on MnCu2P2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnCu2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.41 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.37 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom.},

  doi          = {10.17188/1676706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676706

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