Materials Data on NaMnP2NO10 by Materials Project

doi:10.17188/1722257

Title: Materials Data on NaMnP2NO10 by Materials Project

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Abstract

NaMnP2NO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are ten inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1193615

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; NaMnP2NO10; Mn-N-Na-O-P

OSTI Identifier:: 1722257

DOI:: https://doi.org/10.17188/1722257

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                    The Materials Project. Materials Data on NaMnP2NO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722257.

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                    The Materials Project. Materials Data on NaMnP2NO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722257

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                    The Materials Project. 2020.  
"Materials Data on NaMnP2NO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722257.  https://www.osti.gov/servlets/purl/1722257. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1722257,

  title        = {Materials Data on NaMnP2NO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMnP2NO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.},

  doi          = {10.17188/1722257},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1722257

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