Materials Data on Sr2La2MnZnO8 by Materials Project

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

DOI:https://doi.org/10.17188/1718871· OSTI ID:1718871

Sr2La2MnZnO8 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 2.54–2.85 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 2.51–2.91 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 2.29–2.88 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 2.31–2.79 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zn–O bond distances ranging from 1.95–2.35 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with twelve OSrLa3Zn2 octahedra, edges with four equivalent OSr5Mn octahedra, and faces with four OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 46–57°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with four OSr5Mn octahedra, edges with two OSrLa3Zn2 octahedra, and faces with four OLa4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. In the sixth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Mn4+ atoms to form distorted OSr3LaMn2 octahedra that share corners with six OSr5Mn octahedra, edges with two OSrLa3Zn2 octahedra, and faces with six OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two equivalent Zn2+ atoms to form distorted OLa4Zn2 octahedra that share corners with two equivalent OSr2La2MnZn octahedra, edges with two equivalent OLa4Zn2 octahedra, and faces with four equivalent OSrLa3Zn2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, one Mn4+, and one Zn2+ atom to form distorted OSr2La2MnZn octahedra that share corners with four OSr5Mn octahedra, edges with two equivalent OSr2La2MnZn octahedra, and faces with five OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with ten OSr2La2MnZn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr3LaMn2 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: 1718871
• Report Number(s): mp-1173272
• Country of Publication: United States
• Language: English

Related Subjects

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