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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrMg3O4 by Materials Project

SrMg3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.47 Å) Sr–O bond lengths. 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 six equivalent MgO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.04–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.33 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSr4Mg2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg3O4 by Materials Project

SrMg3O4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MgO4 by Materials Project

Sr3MgO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sr–O bond distances ranging from 2.44–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.54 Å) and four longer (2.67 Å) Sr–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.34 Å) and two longer (2.54 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form a mixture of corner and edge-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six equivalent OSr4Mg2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OSr4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMgO3 by Materials Project

SrMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Sr–O bond lengths are 2.85 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MgO4 by Materials Project

Sr3MgO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.41 Å) and two longer (3.05 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.54 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗