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Title: Materials Data on Zr3Tl2(CuSe4)2 by Materials Project

Abstract

Tl2Cu2Zr3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.72 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Se bond distances ranging from 2.70–2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four ZrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.70 Å. There are four inequivalent Se2- sites. In themore » first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr4+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Zr4+, one Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1207399
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; Zr3Tl2(CuSe4)2; Cu-Se-Tl-Zr
OSTI Identifier:
1654058
DOI:
https://doi.org/10.17188/1654058

Citation Formats

The Materials Project. Materials Data on Zr3Tl2(CuSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654058.
The Materials Project. Materials Data on Zr3Tl2(CuSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654058
The Materials Project. 2020. "Materials Data on Zr3Tl2(CuSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654058. https://www.osti.gov/servlets/purl/1654058. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1654058,
title = {Materials Data on Zr3Tl2(CuSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Cu2Zr3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.72 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one ZrSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Se bond distances ranging from 2.70–2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four ZrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr4+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Zr4+, one Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms.},
doi = {10.17188/1654058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}