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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
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
Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.
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
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
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
ZnFe2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (1.99 Å) and three longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted edge-sharing OZnFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Fe3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted edge-sharing OZnFe3 trigonal pyramids.
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
LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.27 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are one shorter (1.98 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form distorted OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra.
LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.24–2.27 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.23–2.27 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the eighth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra.
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
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