Materials Data on Ti19N25 by Materials Project

doi:10.17188/1206316

Title: Materials Data on Ti19N25 by Materials Project

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Abstract

(Ti2N3)2(TiN2)3Ti12N13 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ti12N13 sheets oriented in the (0, 0, 1) direction; six Ti2N3 sheets oriented in the (0, 0, 1) direction; and nine TiN2 sheets oriented in the (0, 0, 1) direction. In each Ti12N13 sheet, there are six inequivalent Ti+3.95+ sites. In the first Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.90 Å) and three longer (2.35 Å) Ti–N bond lengths. In the second Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.08 Å) and three longer (2.15 Å) Ti–N bond lengths. In the third Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.14 Å. In the fourth Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 12 00:00:00 EDT 2016

Other Number(s):: mp-32584

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; Ti19N25; N-Ti

OSTI Identifier:: 1206316

DOI:: https://doi.org/10.17188/1206316

Citation Formats


                    The Materials Project. Materials Data on Ti19N25 by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1206316.

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                    The Materials Project. Materials Data on Ti19N25 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206316

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                    The Materials Project. 2016.  
"Materials Data on Ti19N25 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206316.  https://www.osti.gov/servlets/purl/1206316. Pub date:Tue Jul 12 00:00:00 EDT 2016

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@article{osti_1206316,

  title        = {Materials Data on Ti19N25 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ti2N3)2(TiN2)3Ti12N13 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ti12N13 sheets oriented in the (0, 0, 1) direction; six Ti2N3 sheets oriented in the (0, 0, 1) direction; and nine TiN2 sheets oriented in the (0, 0, 1) direction. In each Ti12N13 sheet, there are six inequivalent Ti+3.95+ sites. In the first Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.90 Å) and three longer (2.35 Å) Ti–N bond lengths. In the second Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.08 Å) and three longer (2.15 Å) Ti–N bond lengths. In the third Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.14 Å. In the fourth Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fifth Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.14 Å) Ti–N bond lengths. In the sixth Ti+3.95+ site, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.14 Å) Ti–N bond lengths. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.95+ atoms. In the second N3- site, N3- is bonded to six Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N3- site, N3- is bonded to six Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth N3- site, N3- is bonded to six Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N3- site, N3- is bonded to six Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Ti+3.95+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each Ti2N3 sheet, Ti+3.95+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.95 Å) and three longer (2.21 Å) Ti–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.95+ atoms. In the second N3- site, N3- is bonded to six equivalent Ti+3.95+ atoms to form edge-sharing NTi6 octahedra. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.95+ atoms. All N–Ti bond lengths are 1.95 Å. In each TiN2 sheet, Ti+3.95+ is bonded to six N3- atoms to form edge-sharing TiN6 octahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.95+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.95+ atoms.},

  doi          = {10.17188/1206316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 12 00:00:00 EDT 2016},

  month        = {Tue Jul 12 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1206316

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