Materials Data on SrLa2Mn2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1691157· OSTI ID:1691157

SrLa2Mn2O7 crystallizes in the tetragonal I4mm 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 2.46–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.87 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 2.28–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with eight OSr2La2Mn2 octahedra and edges with eight OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 12–46°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Mn3+ atoms.

• 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: 1691157
• Report Number(s): mp-1218243
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mn-O-Sr
SrLa2Mn2O7
crystal structure