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Title: Materials Data on Ti3Se4 by Materials Project

Abstract

Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-9227
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; Ti3Se4; Se-Ti
OSTI Identifier:
1313060
DOI:
https://doi.org/10.17188/1313060

Citation Formats

The Materials Project. Materials Data on Ti3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313060.
The Materials Project. Materials Data on Ti3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1313060
The Materials Project. 2020. "Materials Data on Ti3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1313060. https://www.osti.gov/servlets/purl/1313060. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1313060,
title = {Materials Data on Ti3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.},
doi = {10.17188/1313060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}