Materials Data on SrCa3Mn4O12 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747650· OSTI ID:1747650

SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.71 Å) and eight longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.71 Å) Ca–O bond lengths. 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 six MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ 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: 1747650
• Report Number(s): mp-1094041
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mn-O-Sr
SrCa3Mn4O12
crystal structure