Materials Data on La3Ce4O12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290464· OSTI ID:1290464

Ce4La3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share a cornercorner with one LaO6 octahedra and edges with two equivalent CeO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–O bond distances ranging from 2.26–2.45 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent CeO7 hexagonal pyramids and edges with two equivalent LaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaCe3 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with four OLa3Ce tetrahedra. In the third O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form OLaCe3 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce+3.75+ and three La3+ atoms to form a mixture of edge and corner-sharing OLa3Ce tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fifteen OLaCe3 tetrahedra and edges with six OCe4 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: 1290464
• Report Number(s): mp-756286
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-La-O
La3Ce4O12
crystal structure