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Title: Materials Data on ZrTl2PbSe4 by Materials Project

Abstract

ZrTl2PbSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent ZrSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Zr–Se bond distances ranging from 2.69–2.80 Å. Tl1+ is bonded to six Se2- atoms to form distorted TlSe6 octahedra that share corners with three equivalent ZrSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent ZrSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Tl–Se bond distances ranging from 3.22–3.44 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent PbSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are four shorter (3.08 Å) and two longer (3.09 Å) Pb–Se bond lengths. There are two inequivalent Se2-more » sites. In the first Se2- site, Se2- is bonded to two equivalent Zr4+, three equivalent Tl1+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SeZr2Tl3Pb octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second Se2- site, Se2- is bonded to one Zr4+, three equivalent Tl1+, and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl3Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.« less

Authors:
Publication Date:
Other Number(s):
mp-1189464
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; ZrTl2PbSe4; Pb-Se-Tl-Zr
OSTI Identifier:
1738190
DOI:
https://doi.org/10.17188/1738190

Citation Formats

The Materials Project. Materials Data on ZrTl2PbSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738190.
The Materials Project. Materials Data on ZrTl2PbSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1738190
The Materials Project. 2020. "Materials Data on ZrTl2PbSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1738190. https://www.osti.gov/servlets/purl/1738190. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1738190,
title = {Materials Data on ZrTl2PbSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTl2PbSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent ZrSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Zr–Se bond distances ranging from 2.69–2.80 Å. Tl1+ is bonded to six Se2- atoms to form distorted TlSe6 octahedra that share corners with three equivalent ZrSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent ZrSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Tl–Se bond distances ranging from 3.22–3.44 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent PbSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are four shorter (3.08 Å) and two longer (3.09 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Zr4+, three equivalent Tl1+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SeZr2Tl3Pb octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second Se2- site, Se2- is bonded to one Zr4+, three equivalent Tl1+, and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl3Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.},
doi = {10.17188/1738190},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}