Materials Data on Sr2La2MnZnO8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1749139· OSTI ID:1749139

Sr2La2MnZnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.49–2.80 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 2.38–2.80 Å. There are two inequivalent La3+ sites. In the first 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 2.43–2.83 Å. In the second 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 2.30–2.81 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zn–O bond distances ranging from 2.03–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with sixteen OSr2La2MnZn octahedra, edges with six OSr3La2Mn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with four OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn4+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with six OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to two Sr2+, two La3+, one Mn4+, and one Zn2+ atom to form distorted OSr2La2MnZn octahedra that share corners with eleven OSr3La2Zn octahedra, edges with two equivalent OSr2La2MnZn octahedra, and faces with seven OSr3La2Zn octahedra. The corner-sharing octahedra tilt angles range from 1–55°.

• 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: 1749139
• Report Number(s): mp-1218782
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mn-O-Sr-Zn
Sr2La2MnZnO8
crystal structure