Materials Data on TiPN3 by Materials Project

doi:10.17188/1316917

Title: Materials Data on TiPN3 by Materials Project

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Abstract

TiPN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with eight equivalent PN4 tetrahedra and edges with three equivalent TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 2.01–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent PN4 tetrahedra and edges with five TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 1.97–2.20 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with seven TiN6 octahedra and corners with two equivalent PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to three Ti4+ and one P5+ atom to form a mixture of distorted edge and corner-sharing NTi3Pmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-989624

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; TiPN3; N-P-Ti

OSTI Identifier:: 1316917

DOI:: https://doi.org/10.17188/1316917

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                    The Materials Project. Materials Data on TiPN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316917.

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                    The Materials Project. Materials Data on TiPN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316917

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                    The Materials Project. 2020.  
"Materials Data on TiPN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316917.  https://www.osti.gov/servlets/purl/1316917. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1316917,

  title        = {Materials Data on TiPN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiPN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with eight equivalent PN4 tetrahedra and edges with three equivalent TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 2.01–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent PN4 tetrahedra and edges with five TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 1.97–2.20 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with seven TiN6 octahedra and corners with two equivalent PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to three Ti4+ and one P5+ atom to form a mixture of distorted edge and corner-sharing NTi3P trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ti4+ and one P5+ atom.},

  doi          = {10.17188/1316917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316917

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