Materials Data on TiN by Materials Project

doi:10.17188/1206468

Title: Materials Data on TiN by Materials Project

Dataset
Other Related Research

Abstract

TiN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TiN sheets oriented in the (0, 0, 1) direction. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Ti–N bond lengths are 2.06 Å. In the second Ti3+ site, Ti3+ 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 third Ti3+ site, Ti3+ 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 (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fourth Ti3+ site, Ti3+ 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 (2.12 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fifth Ti3+ site, Ti3+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat Feb 15 00:00:00 EST 2014

Other Number(s):: mp-33046

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; TiN; N-Ti

OSTI Identifier:: 1206468

DOI:: https://doi.org/10.17188/1206468

Citation Formats


                    The Materials Project. Materials Data on TiN by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1206468.

Copy to clipboard


                    The Materials Project. Materials Data on TiN by Materials Project.  United States.  doi:https://doi.org/10.17188/1206468

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on TiN by Materials Project".  United States.  doi:https://doi.org/10.17188/1206468.  https://www.osti.gov/servlets/purl/1206468. Pub date:Sat Feb 15 00:00:00 EST 2014

Copy to clipboard


                    
@article{osti_1206468,

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

  author       = {The Materials Project},

  abstractNote = {TiN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TiN sheets oriented in the (0, 0, 1) direction. there are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Ti–N bond lengths are 2.06 Å. In the second Ti3+ site, Ti3+ 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 third Ti3+ site, Ti3+ 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 (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fourth Ti3+ site, Ti3+ 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 (2.12 Å) and three longer (2.14 Å) Ti–N bond lengths. In the fifth Ti3+ site, Ti3+ 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 (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the sixth Ti3+ site, Ti3+ 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 (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the seventh Ti3+ site, Ti3+ 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 2.13 Å. In the eighth Ti3+ site, Ti3+ 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 2.13 Å. In the ninth Ti3+ site, Ti3+ 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 2.13 Å. In the tenth Ti3+ site, Ti3+ 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 (2.12 Å) and three longer (2.13 Å) Ti–N bond lengths. In the eleventh Ti3+ site, Ti3+ 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 8°. There are three shorter (1.91 Å) and three longer (2.32 Å) Ti–N bond lengths. In the twelfth Ti3+ site, Ti3+ 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 0–8°. There are three shorter (2.08 Å) and three longer (2.13 Å) Ti–N bond lengths. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth N3- site, N3- is bonded to six Ti3+ 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 Ti3+ 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 equivalent Ti3+ 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 Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.12 Å. In the eighth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the ninth N3- site, N3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the tenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.13 Å. In the eleventh N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Ti bond lengths are 2.12 Å. In the twelfth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth N3- site, N3- is bonded to six Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti3+ atoms.},

  doi          = {10.17188/1206468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Feb 15 00:00:00 EST 2014},

  month        = {Sat Feb 15 00:00:00 EST 2014}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1206468

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on TiN by Materials Project

Dataset The Materials Project

TiN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent 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 2.13 Å. N3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Materials Data on Sc(TiN)9 by Materials Project

Dataset The Materials Project

Sc(TiN)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six TiN5 square pyramids, edges with six TiN6 octahedra, and edges with six TiN5 square pyramids. There are two shorter (2.18 Å) and four longer (2.19 Å) Sc–N bond lengths. There are five inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven TiN5 square pyramids, an edgeedge with one ScN6 octahedra,more »« less
Materials Data on TiN by Materials Project

Dataset The Materials Project

TiN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ti–N bond lengths are 2.29 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ti3+ atoms.
Materials Data on TiN by Materials Project

Dataset The Materials Project

TiN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent N3- atoms to form corner-sharing TiN4 tetrahedra. All Ti–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Ti3+ atoms to form corner-sharing NTi4 tetrahedra.
Materials Data on Mg(TiN)2 by Materials Project

Dataset The Materials Project

Mg(TiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(TiN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.08 Å. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Ti2+ atoms to form corner-sharing NMg2Ti2 tetrahedra.

Similar Records