Materials Data on BaCo2P2H2O9 by Materials Project

doi:10.17188/1280391

Title: Materials Data on BaCo2P2H2O9 by Materials Project

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Abstract

BaCo2P2H2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Co–O bond distances ranging from 2.04–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-644003

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; BaCo2P2H2O9; Ba-Co-H-O-P

OSTI Identifier:: 1280391

DOI:: https://doi.org/10.17188/1280391

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                    The Materials Project. Materials Data on BaCo2P2H2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280391.

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                    The Materials Project. Materials Data on BaCo2P2H2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280391

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                    The Materials Project. 2020.  
"Materials Data on BaCo2P2H2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280391.  https://www.osti.gov/servlets/purl/1280391. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280391,

  title        = {Materials Data on BaCo2P2H2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCo2P2H2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Co–O bond distances ranging from 2.04–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom.},

  doi          = {10.17188/1280391},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280391

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