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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrMnO3 by Materials Project

SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.82 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.77 Å) and six longer (2.90 Å) Sr–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Mn4O12 by Materials Project

Sr3Mn4O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (2.76 Å) and six longer (2.90 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.88 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.93 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to three Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Mn+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnO3 by Materials Project

SrMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.74 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mn2O5 by Materials Project

Sr2Mn2O5 crystallizes in the orthorhombic Ima2 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 2.50–3.09 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 four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.98 Å) and two longer (2.26 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are three 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 OSr2Mn2 tetrahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr2Mn2 tetrahedra that share corners with eight equivalent OSr4Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn2O6 by Materials Project

SrMn2O6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn5+ is bonded to six equivalent O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. All Mn–O bond lengths are 1.90 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mn2O5 by Materials Project

Sr2Mn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.75 Å) and two longer (2.84 Å) Sr–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.92 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.87 Å) and four longer (2.11 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗