Materials Data on TiH2 by Materials Project

doi:10.17188/1691242

Title: Materials Data on TiH2 by Materials Project

Dataset
Other Related Research

Abstract

TiH2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.82 Å) and four longer (1.84 Å) Ti–H bond length. H1- is bonded in a trigonal planar geometry to three equivalent Ti2+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1077353

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; TiH2; H-Ti

OSTI Identifier:: 1691242

DOI:: https://doi.org/10.17188/1691242

Citation Formats


                    The Materials Project. Materials Data on TiH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691242.

Copy to clipboard


                    The Materials Project. Materials Data on TiH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691242

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on TiH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691242.  https://www.osti.gov/servlets/purl/1691242. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1691242,

  title        = {Materials Data on TiH2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiH2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.82 Å) and four longer (1.84 Å) Ti–H bond length. H1- is bonded in a trigonal planar geometry to three equivalent Ti2+ atoms.},

  doi          = {10.17188/1691242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1691242

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on TiH2 by Materials Project

Dataset The Materials Project

TiH2 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
Materials Data on TiH2 by Materials Project

Dataset The Materials Project

TiH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
Materials Data on Zr(TiH2)2 by Materials Project

Dataset The Materials Project

Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture ofmore »« less
Materials Data on TiH2 by Materials Project

Dataset The Materials Project

TiH2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.90–2.10 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ti2+ atoms to form HTi4 tetrahedra that share corners with twelve equivalent HTi5 square pyramids, corners with four equivalent HTi4 tetrahedra, edges with four equivalent HTi5 square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ti2+ atomsmore »« less
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

Similar Records