Materials Data on Sr2La2FeCu3O10 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1680236· OSTI ID:1680236

Sr2La2FeCu3O10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent FeO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Cu–O bond distances ranging from 1.87–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Fe3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Fe3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Fe3+ atoms to form distorted OSr2La2Fe2 octahedra that share corners with fourteen OSr2La2Fe2 octahedra and edges with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with ten OSr2La2Cu2 octahedra, edges with four OSr2La2Fe2 octahedra, and faces with two equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with six OSr2La2Fe2 octahedra, edges with four equivalent OSr2La2Cu2 octahedra, and faces with four equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

• 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: 1680236
• Report Number(s): mp-1173276
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-La-O-Sr
Sr2La2FeCu3O10
crystal structure