Materials Data on Sr4LaMn5O13 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1732271· OSTI ID:1732271

Sr4LaMn5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.79 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.72–3.07 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr2La2Mn2 octahedra and edges with two equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms to form distorted OSr2La2Mn2 octahedra that share corners with three OSr4Mn2 octahedra and edges with three equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two equivalent Mn3+ 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: 1732271
• Report Number(s): mp-1218579
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mn-O-Sr
Sr4LaMn5O13
crystal structure