Materials Data on Ti3Nb by Materials Project

doi:10.17188/1316317

Title: Materials Data on Ti3Nb by Materials Project

Dataset
Other Related Research

Abstract

Ti3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–Nb bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form distorted TiTi8Nb4 cuboctahedra that share corners with four equivalent TiTi8Nb4 cuboctahedra, corners with eight equivalent NbTi12 cuboctahedra, edges with twenty-four TiTi8Nb4 cuboctahedra, faces with six equivalent NbTi12 cuboctahedra, and faces with twelve TiTi8Nb4 cuboctahedra. All Ti–Nb bond lengths are 2.80 Å. Nb is bonded to twelve Ti atoms to form NbTi12 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with eight equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and facesmore » with fourteen TiTi8Nb4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-981232

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; Ti3Nb; Nb-Ti

OSTI Identifier:: 1316317

DOI:: https://doi.org/10.17188/1316317

Citation Formats


                    The Materials Project. Materials Data on Ti3Nb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316317.

Copy to clipboard


                    The Materials Project. Materials Data on Ti3Nb by Materials Project.  United States.  doi:https://doi.org/10.17188/1316317

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ti3Nb by Materials Project".  United States.  doi:https://doi.org/10.17188/1316317.  https://www.osti.gov/servlets/purl/1316317. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1316317,

  title        = {Materials Data on Ti3Nb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–Nb bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form distorted TiTi8Nb4 cuboctahedra that share corners with four equivalent TiTi8Nb4 cuboctahedra, corners with eight equivalent NbTi12 cuboctahedra, edges with twenty-four TiTi8Nb4 cuboctahedra, faces with six equivalent NbTi12 cuboctahedra, and faces with twelve TiTi8Nb4 cuboctahedra. All Ti–Nb bond lengths are 2.80 Å. Nb is bonded to twelve Ti atoms to form NbTi12 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with eight equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra.},

  doi          = {10.17188/1316317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1316317

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ti3Nb(CuO4)3 by Materials Project

Dataset The Materials Project

Ti3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.01 Å. Cu+2.33+ is bonded in a squaremore »« less
Materials Data on Ti3Nb by Materials Project

Dataset The Materials Project

Ti3Nb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Nb4 cuboctahedra. All Ti–Ti bond lengths are 2.92 Å. All Ti–Nb bond lengths are 2.92 Å. Nb is bonded to twelve equivalent Ti atoms to form NbTi12 cuboctahedra that share corners with twelve equivalent NbTi12 cuboctahedra,more »« less
Materials Data on Ti3Nb by Materials Project

Dataset The Materials Project

Ti3Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.82–3.24 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and three equivalent Nb atoms. All Ti–Ti bond lengths are 2.90 Å. There are two shorter (2.84 Å) and one longer (3.01 Å) Ti–Nb bond lengths. Nb is bonded in a 12-coordinate geometry to six equivalent Ti and fourmore »« less
Materials Data on Ti3Nb(AlC)2 by Materials Project

Dataset The Materials Project

Ti3Nb(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.90 Å. All Ti–C bond lengths are 2.10 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. In the third Ti site, Ti is bondedmore »« less
Materials Data on Ti3Nb by Materials Project

Dataset The Materials Project

Ti3Nb is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with fourteen equivalent TiTi8Nb4 cuboctahedra, edges with six equivalent NbTi12 cuboctahedra, edges with twelve equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Nb4 cuboctahedra. There are two shorter (2.90 Å) and six longer (2.93 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Nb bond lengths. Nbmore »« less

Similar Records