Materials Data on Sr4La2Mn3(IrO6)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1693006· OSTI ID:1693006

Sr4La2Mn3(IrO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.93 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four IrO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.84 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.03 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Mn–O bond lengths are 2.03 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ir–O bond length. In the second Ir5+ site, Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, one Mn+2.33+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, one Mn+2.33+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Mn+2.33+, and one Ir5+ atom.

• 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: 1693006
• Report Number(s): mp-1218666
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-La-Mn-O-Sr
Sr4La2Mn3(IrO6)3
crystal structure