Materials Data on Sr2La2MgMnO8 by Materials Project

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

DOI:https://doi.org/10.17188/1745970· OSTI ID:1745970

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four 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 2.39–2.78 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 2.50–2.78 Å. In the third 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 2.52–2.77 Å. In the fourth 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 2.52–2.79 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. There are four 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 2.31–2.79 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 2.44–2.79 Å. In the third 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 2.32–2.77 Å. In the fourth 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 2.32–2.79 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Mg2+, two La3+, and one Mn4+ atom to form a mixture of distorted edge, corner, and face-sharing OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to three Sr2+, one Mg2+, and two equivalent La3+ atoms to form distorted OSr3La2Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mn octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr3La2Mg octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth 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 OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth 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 OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the eighth 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 OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the ninth 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 OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the tenth O2- site, O2- is bonded to two Sr2+, one Mg2+, two La3+, and one Mn4+ atom to form distorted OSr2La2MgMn octahedra that share corners with fourteen OSr3La2Mg octahedra, edges with two equivalent OSr2La2MgMn octahedra, and faces with eight OSr2La3Mg octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

• 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: 1745970
• Report Number(s): mp-1218813
• Country of Publication: United States
• Language: English

Related Subjects

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