Materials Data on MnBP(HO3)2 by Materials Project

doi:10.17188/1737960

Title: Materials Data on MnBP(HO3)2 by Materials Project

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Abstract

MnBP(HO3)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1212936

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; MnBP(HO3)2; B-H-Mn-O-P

OSTI Identifier:: 1737960

DOI:: https://doi.org/10.17188/1737960

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                    The Materials Project. Materials Data on MnBP(HO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1737960.

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                    The Materials Project. Materials Data on MnBP(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1737960

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                    The Materials Project. 2020.  
"Materials Data on MnBP(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1737960.  https://www.osti.gov/servlets/purl/1737960. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1737960,

  title        = {Materials Data on MnBP(HO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnBP(HO3)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one B3+, and one H1+ atom.},

  doi          = {10.17188/1737960},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1737960

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