Materials Data on Ti3Si by Materials Project

doi:10.17188/1740250

Title: Materials Data on Ti3Si by Materials Project

Dataset
Other Related Research

Abstract

Ti3Si is beta Cu3Ti-like 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 Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1187525

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; Ti3Si; Si-Ti

OSTI Identifier:: 1740250

DOI:: https://doi.org/10.17188/1740250

Citation Formats


                    The Materials Project. Materials Data on Ti3Si by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740250.

Copy to clipboard


                    The Materials Project. Materials Data on Ti3Si by Materials Project.  United States.  doi:https://doi.org/10.17188/1740250

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ti3Si by Materials Project".  United States.  doi:https://doi.org/10.17188/1740250.  https://www.osti.gov/servlets/purl/1740250. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740250,

  title        = {Materials Data on Ti3Si by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3Si is beta Cu3Ti-like 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 Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.},

  doi          = {10.17188/1740250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740250

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ti3Si by Materials Project

Dataset The Materials Project

Ti3Si crystallizes in the tetragonal P4_2/n 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 Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.67 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.62 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.59 Å) andmore »« less
Materials Data on Ti3Si by Materials Project

Dataset The Materials Project

Ti3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Si atoms. All Ti–Ti bond lengths are 2.72 Å. All Ti–Si bond lengths are 2.72 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Si atoms. All Ti–Si bond lengths are 3.14 Å. Si is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less

Similar Records