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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
SrCaMnO4 is (La,Ba)CuO4-derived structured and 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 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°.
Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. 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 four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. 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 four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Mg2+, two La3+, and one Mn4+ atom to form a mixture of distorted edge, corner, and face-sharing OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to three Sr2+, one Mg2+, and two equivalent La3+ atoms to form distorted OSr3La2Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mn octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr3La2Mg octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn4+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the eighth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr3La2Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the ninth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MgMn octahedra, edges with eight OSr2La3Mg octahedra, and faces with four equivalent OSr2La2MgMn octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the tenth O2- site, O2- is bonded to two Sr2+, one Mg2+, two La3+, and one Mn4+ atom to form distorted OSr2La2MgMn octahedra that share corners with fourteen OSr3La2Mg octahedra, edges with two equivalent OSr2La2MgMn octahedra, and faces with eight OSr2La3Mg octahedra. The corner-sharing octahedra tilt angles range from 0–55°.