Materials Data on KNbN2 by Materials Project

doi:10.17188/1744714

Title: Materials Data on KNbN2 by Materials Project

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Abstract

KNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five N3- atoms to form distorted KN5 square pyramids that share corners with eight NbN4 tetrahedra, edges with two equivalent KN5 square pyramids, and an edgeedge with one NbN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.79–3.12 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.53 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids and corners with four NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids, corners with four NbN4 tetrahedra, and an edgeedge with one KN5 square pyramid. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1029504

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; KNbN2; K-N-Nb

OSTI Identifier:: 1744714

DOI:: https://doi.org/10.17188/1744714

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                    The Materials Project. Materials Data on KNbN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744714.

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                    The Materials Project. Materials Data on KNbN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744714

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                    The Materials Project. 2020.  
"Materials Data on KNbN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744714.  https://www.osti.gov/servlets/purl/1744714. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744714,

  title        = {Materials Data on KNbN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five N3- atoms to form distorted KN5 square pyramids that share corners with eight NbN4 tetrahedra, edges with two equivalent KN5 square pyramids, and an edgeedge with one NbN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.79–3.12 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.53 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids and corners with four NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids, corners with four NbN4 tetrahedra, and an edgeedge with one KN5 square pyramid. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1744714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744714

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