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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
Sr14Fe14O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.86 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.91 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.99 Å. In the fourth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.86 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.90 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.89 Å. In the eighth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.82 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with seven FeO6 octahedra, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.72–2.98 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–2.88 Å. In the eleventh Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.93 Å. In the twelfth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.86 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five FeO6 octahedra, and faces with three FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–3.02 Å. In the fourteenth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO5 trigonal bipyramid, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with three FeO5 square pyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four FeO5 square pyramids, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the tenth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with three FeO5 square pyramids, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the fourteenth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the seventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the twelfth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventeenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the nineteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the twentieth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the twenty-first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-fourth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the twenty-fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the twenty-sixth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the twenty-seventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-eighth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-nin