Materials Data on Mn2NbP12 by Materials Project

doi:10.17188/1192740

Title: Materials Data on Mn2NbP12 by Materials Project

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Abstract

NbMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight P+0.75- atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.69 Å. Mn2+ is bonded to six P+0.75- atoms to form MnP6 octahedra that share corners with five PNbP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.32 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.75- site, P+0.75- is bonded to one Nb5+ and three P+0.75- atoms to form distorted PNbP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PNbP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.23–2.31 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to one Nb5+, one Mn2+, and two P+0.75- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.75- site, P+0.75- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-17867

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; Mn2NbP12; Mn-Nb-P

OSTI Identifier:: 1192740

DOI:: https://doi.org/10.17188/1192740

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                    The Materials Project. Materials Data on Mn2NbP12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192740.

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                    The Materials Project. Materials Data on Mn2NbP12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192740

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                    The Materials Project. 2020.  
"Materials Data on Mn2NbP12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192740.  https://www.osti.gov/servlets/purl/1192740. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192740,

  title        = {Materials Data on Mn2NbP12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight P+0.75- atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.69 Å. Mn2+ is bonded to six P+0.75- atoms to form MnP6 octahedra that share corners with five PNbP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.32 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.75- site, P+0.75- is bonded to one Nb5+ and three P+0.75- atoms to form distorted PNbP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PNbP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.23–2.31 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to one Nb5+, one Mn2+, and two P+0.75- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.75- site, P+0.75- is bonded to one Nb5+, one Mn2+, and two P+0.75- atoms to form distorted PMnNbP2 tetrahedra that share a cornercorner with one MnP6 octahedra and corners with four PNbP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The P–P bond length is 2.30 Å. In the fifth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to one Nb5+, one Mn2+, and two P+0.75- atoms. In the sixth P+0.75- site, P+0.75- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.75- atoms.},

  doi          = {10.17188/1192740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192740

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