Materials Data on Pr7(BrO6)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742004· OSTI ID:1742004

Pr7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Pr7O18 framework. In the Pr7O18 framework, 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 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.55 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one O2- atom. The O–O bond length is 1.46 Å. 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 1.50 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Pr3+ and one O2- atom.

• 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: 1742004
• Report Number(s): mp-1210531
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-O-Pr
Pr7(BrO6)3
crystal structure