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Materials Data on Pr7(IO6)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1757758· OSTI ID:1757758
Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1757758
Report Number(s):
mp-1210994
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
I-O-Pr
Pr7(IO6)3
crystal structure