Materials Data on Sr4LaMn5O13 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696498· OSTI ID:1696498

Sr4LaMn5O13 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight MnO5 square pyramids. There are a spread of La–O bond distances ranging from 2.61–2.99 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four MnO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one La3+, and two 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: 1696498
• Report Number(s): mp-1218670
• Country of Publication: United States
• Language: English

Related Subjects

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