Materials Data on CaLa2(FeO3)3 by Materials Project

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

DOI:https://doi.org/10.17188/1676791· OSTI ID:1676791

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe 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: 1676791
• Report Number(s): mp-1227525
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Fe-La-O
CaLa2(FeO3)3
crystal structure