Materials Data on Sr3TiRuO7 by Materials Project
Sr3TiRuO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three 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, faces with four equivalent TiO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. 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 2.46–2.80 Å. In the third 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 2.50–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.97–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with thirteen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five Sr2+ and one Ti4+ atom to form distorted OSr5Ti octahedra that share corners with nine OSr5Ti octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ti4+, and one Ru4+ atom to form distorted OSr4TiRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with four equivalent OSr4TiRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr5Ru octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ 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:
- 1716079
- Report Number(s):
- mp-1218471
- Country of Publication:
- United States
- Language:
- English
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