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Title: Materials Data on CsTlBr3 by Materials Project

Abstract

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalentmore » Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.« less

Publication Date:
Other Number(s):
mp-1080226
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; CsTlBr3; Br-Cs-Tl
OSTI Identifier:
1664005
DOI:
https://doi.org/10.17188/1664005

Citation Formats

The Materials Project. Materials Data on CsTlBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664005.
The Materials Project. Materials Data on CsTlBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1664005
The Materials Project. 2020. "Materials Data on CsTlBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1664005. https://www.osti.gov/servlets/purl/1664005. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1664005,
title = {Materials Data on CsTlBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.},
doi = {10.17188/1664005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}