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Title: Materials Data on Hf(Ti2Se5)2 by Materials Project

Abstract

HfSe2(TiSe2)4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction and four TiSe2 sheets oriented in the (0, 0, 1) direction. In the HfSe2 sheet, Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1224524
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf(Ti2Se5)2; Hf-Se-Ti
OSTI Identifier:
1746874
DOI:
https://doi.org/10.17188/1746874

Citation Formats

The Materials Project. Materials Data on Hf(Ti2Se5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746874.
The Materials Project. Materials Data on Hf(Ti2Se5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746874
The Materials Project. 2020. "Materials Data on Hf(Ti2Se5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746874. https://www.osti.gov/servlets/purl/1746874. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746874,
title = {Materials Data on Hf(Ti2Se5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfSe2(TiSe2)4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction and four TiSe2 sheets oriented in the (0, 0, 1) direction. In the HfSe2 sheet, Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1746874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}