Materials Data on Sr2Ce2Ti5O15 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709546· OSTI ID:1709546

Sr2Ce2Ti5O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent CeO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent CeO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are three shorter (2.70 Å) and nine longer (2.77 Å) Ce–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent CeO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is three shorter (1.91 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.92 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Ce3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent Ce3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ 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: 1709546
• Report Number(s): mp-1218863
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-O-Sr-Ti
Sr2Ce2Ti5O15
crystal structure