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Title: Materials Data on Zr5Se8 by Materials Project

Abstract

(ZrSe2)2Zr3Se4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr3Se4 sheets oriented in the (0, 0, 1) direction and six ZrSe2 sheets oriented in the (0, 0, 1) direction. In each Zr3Se4 sheet, there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.71 Å) and three longer (2.76 Å) Zr–Se bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–Se bond lengths are 2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded to six Zr+3.20+ atoms to form a mixture of edge and corner-sharing SeZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZrSe2 sheet, Zr+3.20+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. All Zr–Se bond lengths aremore » 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215359
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; Zr5Se8; Se-Zr
OSTI Identifier:
1689650
DOI:
https://doi.org/10.17188/1689650

Citation Formats

The Materials Project. Materials Data on Zr5Se8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689650.
The Materials Project. Materials Data on Zr5Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1689650
The Materials Project. 2019. "Materials Data on Zr5Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1689650. https://www.osti.gov/servlets/purl/1689650. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689650,
title = {Materials Data on Zr5Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {(ZrSe2)2Zr3Se4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr3Se4 sheets oriented in the (0, 0, 1) direction and six ZrSe2 sheets oriented in the (0, 0, 1) direction. In each Zr3Se4 sheet, there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.71 Å) and three longer (2.76 Å) Zr–Se bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–Se bond lengths are 2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded to six Zr+3.20+ atoms to form a mixture of edge and corner-sharing SeZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZrSe2 sheet, Zr+3.20+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. All Zr–Se bond lengths are 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms.},
doi = {10.17188/1689650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}