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Title: Materials Data on PrTlSe2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1317528· OSTI ID:1317528

TlPrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent Se2- atoms to form PrSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent PrSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Pr–Se bond lengths are 3.00 Å. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent PrSe6 octahedra, edges with six equivalent PrSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Se bond lengths are 3.37 Å. Se2- is bonded to three equivalent Pr3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SePr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1317528
Report Number(s):
mp-999289
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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