Materials Data on Sr2La2MgMnO8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1663550· OSTI ID:1663550

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn4+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

• 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: 1663550
• Report Number(s): mp-1218803
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg-Mn-O-Sr
Sr2La2MgMnO8
crystal structure