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Title: Materials Data on Ti2ZnS5 by Materials Project

Abstract

Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.19–2.49 Å. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.58–3.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing STi2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.

Publication Date:
Other Number(s):
mvc-14774
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; Ti2ZnS5; S-Ti-Zn
OSTI Identifier:
1319304
DOI:
10.17188/1319304

Citation Formats

The Materials Project. Materials Data on Ti2ZnS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319304.
The Materials Project. Materials Data on Ti2ZnS5 by Materials Project. United States. doi:10.17188/1319304.
The Materials Project. 2020. "Materials Data on Ti2ZnS5 by Materials Project". United States. doi:10.17188/1319304. https://www.osti.gov/servlets/purl/1319304. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1319304,
title = {Materials Data on Ti2ZnS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2ZnS5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.19–2.49 Å. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.58–3.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing STi2Zn2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1319304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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