Materials Data on Sr2La2MgMnO8 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1674039· OSTI ID:1674039

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 1.95–2.28 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.93 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 47–56°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mg2+, two equivalent La3+, and one Mn4+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share edges with two equivalent OLa4Mg2 octahedra and faces with four equivalent OSrLa3Mg2 octahedra. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with thirteen OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with three OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with eleven OSr4Mn2 octahedra, edges with five OSr5Mn octahedra, and faces with three OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five La3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, one Mg2+, and three La3+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Mn4+ atoms to form distorted OSr3LaMn2 octahedra that share corners with nine OSr5Mn octahedra, edges with two OSr3LaMn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to one Sr2+, two equivalent Mg2+, and three La3+ atoms to form distorted OSrLa3Mg2 octahedra that share corners with seven OSr5Mn octahedra, edges with two OSr3LaMn2 octahedra, and faces with two equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°.

• 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: 1674039
• Report Number(s): mp-1173267
• Country of Publication: United States
• Language: English

Related Subjects

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