Materials Data on BaMgP2O7 by Materials Project

doi:10.17188/1193067

Title: Materials Data on BaMgP2O7 by Materials Project

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Abstract

BaMgP2O7 crystallizes in the monoclinic P2_1/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 2.73–3.38 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.53 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 MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-18343

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; BaMgP2O7; Ba-Mg-O-P

OSTI Identifier:: 1193067

DOI:: https://doi.org/10.17188/1193067

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                    The Materials Project. Materials Data on BaMgP2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193067.

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                    The Materials Project. Materials Data on BaMgP2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193067

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                    The Materials Project. 2020.  
"Materials Data on BaMgP2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193067.  https://www.osti.gov/servlets/purl/1193067. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1193067,

  title        = {Materials Data on BaMgP2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaMgP2O7 crystallizes in the monoclinic P2_1/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 2.73–3.38 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.53 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 MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one P5+ atom.},

  doi          = {10.17188/1193067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193067

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