Materials Data on BaEu2O4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350577· OSTI ID:1350577

Eu2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Eu–O bond distances ranging from 2.33–2.44 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.34 Å) and four longer (2.42 Å) Eu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Eu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Eu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Eu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Eu3 trigonal bipyramids.

• 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: 1350577
• Report Number(s): mp-1019738
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Eu-O
BaEu2O4
crystal structure