Materials Data on NiBPO6 by Materials Project

doi:10.17188/1672886

Title: Materials Data on NiBPO6 by Materials Project

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Abstract

NiBPO6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1199032

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; NiBPO6; B-Ni-O-P

OSTI Identifier:: 1672886

DOI:: https://doi.org/10.17188/1672886

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                    The Materials Project. Materials Data on NiBPO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672886.

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                    The Materials Project. Materials Data on NiBPO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672886

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                    The Materials Project. 2020.  
"Materials Data on NiBPO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672886.  https://www.osti.gov/servlets/purl/1672886. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1672886,

  title        = {Materials Data on NiBPO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiBPO6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom.},

  doi          = {10.17188/1672886},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672886

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