Materials Data on Sr3Ru2O7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277154· OSTI ID:1277154

Sr3Ru2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.82 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.84 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight equivalent OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

• 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: 1277154
• Report Number(s): mp-5868
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ru-Sr
Sr3Ru2O7
crystal structure