Materials Data on Sr2MnGaO5 by Materials Project

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

DOI:https://doi.org/10.17188/1654293· OSTI ID:1654293

Sr2MnGaO5 crystallizes in the monoclinic C2/m 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 2.40–3.14 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ga–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mn3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form OSr2Ga2 trigonal pyramids that share corners with eight OSr4Mn2 octahedra and an edgeedge with one OSr2Ga2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–70°.

• 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: 1654293
• Report Number(s): mp-1218775
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mn-O-Sr
Sr2MnGaO5
crystal structure