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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
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
Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.81 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Ti atoms. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.79 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O is bonded in a distorted linear geometry to four equivalent Sr, one Ti, and one Fe atom.
Sr6Ti3FeO14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr5Ti octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four equivalent Sr and two Ti atoms to form distorted OSr4Ti2 octahedra that share corners with twenty-two OSr5Ti octahedra, edges with four equivalent OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Sr, one Ti, and one Fe atom to form distorted OSr4TiFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4TiFe octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
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
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