Materials Data on La2Th2O7 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288914· OSTI ID:1288914

Th2La2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.50 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with two equivalent OLa2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OTh4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OLa2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra.

• 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: 1288914
• Report Number(s): mp-753156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-O-Th
La2Th2O7
crystal structure