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Title: Materials Data on Tl(IO3)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1313696· OSTI ID:1313696

Tl(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Tl(IO3)3 sheets oriented in the (0, 0, 1) direction. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.29 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

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:
1313696
Report Number(s):
mp-972032
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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