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Title: Materials Data on Tl4GeSe4 by Materials Project

Abstract

Tl4GeSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–4.01 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.18–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.77 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.08 Å) and two longer (3.34 Å) Tl–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with threemore » equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Ge–Se bond distances ranging from 2.39–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196396
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; Tl4GeSe4; Ge-Se-Tl
OSTI Identifier:
1678533
DOI:
https://doi.org/10.17188/1678533

Citation Formats

The Materials Project. Materials Data on Tl4GeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678533.
The Materials Project. Materials Data on Tl4GeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1678533
The Materials Project. 2020. "Materials Data on Tl4GeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1678533. https://www.osti.gov/servlets/purl/1678533. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1678533,
title = {Materials Data on Tl4GeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl4GeSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–4.01 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.18–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.77 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.08 Å) and two longer (3.34 Å) Tl–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Ge–Se bond distances ranging from 2.39–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom.},
doi = {10.17188/1678533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}