Materials Data on Sm7(BrO6)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753278· OSTI ID:1753278

Sm7O18(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 Sm7O18 framework. In the Sm7O18 framework, there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.76 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.50 Å) Sm–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 Sm3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sm3+ 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: 1753278
• Report Number(s): mp-1209442
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-O-Sm
Sm7(BrO6)3
crystal structure