U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207399
- 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; 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}
}