Materials Data on Sr3La9Mn10(CuO18)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285446· OSTI ID:1285446

Sr3La9Mn10(CuO18)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.81 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. There are five inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are one shorter (2.04 Å) and five longer (2.05 Å) Cu–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.50+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ 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: 1285446
• Report Number(s): mp-698797
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-La-Mn-O-Sr
Sr3La9Mn10(CuO18)2
crystal structure