Materials Data on Eu3Ti2O7 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759678· OSTI ID:1759678

Eu3Ti2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.79 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Eu–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Eu2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEu5Ti octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ 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: 1759678
• Report Number(s): mp-1212973
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Eu-O-Ti
Eu3Ti2O7
crystal structure