Materials Data on BaLiRu5O11 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1748871· OSTI ID:1748871

LiBaRu5O11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are three shorter (1.88 Å) and two longer (2.35 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent LiO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are six shorter (2.92 Å) and six longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ru+3.80+ sites. In the first Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.03 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.00 Å) and three longer (2.03 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ru+3.80+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ba2+, and two equivalent Ru+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.80+ 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: 1748871
• Report Number(s): mp-1214370
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Li-O-Ru
BaLiRu5O11
crystal structure