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Title: Materials Data on Zr2(SeS)3 by Materials Project

Abstract

ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalentmore » S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215597
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; Zr2(SeS)3; S-Se-Zr
OSTI Identifier:
1758703
DOI:
https://doi.org/10.17188/1758703

Citation Formats

The Materials Project. Materials Data on Zr2(SeS)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758703.
The Materials Project. Materials Data on Zr2(SeS)3 by Materials Project. United States. doi:https://doi.org/10.17188/1758703
The Materials Project. 2020. "Materials Data on Zr2(SeS)3 by Materials Project". United States. doi:https://doi.org/10.17188/1758703. https://www.osti.gov/servlets/purl/1758703. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758703,
title = {Materials Data on Zr2(SeS)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.},
doi = {10.17188/1758703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}