Materials Data on Gd7(BrO6)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1713665· OSTI ID:1713665

Gd7O18(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 Gd7O18 framework. In the Gd7O18 framework, there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.46 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.38 Å) and six longer (2.43 Å) Gd–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ 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: 1713665
• Report Number(s): mp-1213341
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Gd-O
Gd7(BrO6)3
crystal structure