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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
Fe(H2O)6(CF3)2(SO3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four fluoroform molecules, two iron hexahydrate molecules, and four sulfur trioxide molecules.
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
BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (1.97 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.95 Å) and two longer (2.00 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom.
Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is one shorter (1.88 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. The Li–F bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.06 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. F1- is bonded in a 4-coordinate geometry to four Li1+ and one Fe2+ atom.
Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with seven LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is two shorter (1.95 Å) and one longer (2.00 Å) Li–O bond length. The Li–F bond length is 1.99 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to three O2- and one F1- atom. There are one shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. The Li–F bond length is 2.24 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with five LiO3F tetrahedra, and edges with four LiO3F tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.00 Å) and one longer (2.07 Å) Li–O bond lengths. The Li–F bond length is 1.93 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.87 Å) and one longer (1.93 Å) Li–O bond length. There are one shorter (1.98 Å) and one longer (2.10 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with eight LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (1.90 Å) and one longer (2.22 Å) Li–O bond lengths. The Li–F bond length is 1.97 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with five LiO3F tetrahedra, and edges with four LiO3F tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.93 Å) and one longer (1.97 Å) Li–O bond length. The Li–F bond length is 1.97 Å. In the seventh Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share a cornercorner with one FeO4F2 octahedra, corners with seven LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.91 Å) and one longer (1.96 Å) Li–O bond length. There is one shorter (1.90 Å) and one longer (1.98 Å) Li–F bond length. In the eighth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form a mixture of distorted edge and corner-sharing LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. The Li–F bond length is 2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form distorted FeO4F2 octahedra that share corners with ten LiO3F tetrahedra and edges with six LiO3F tetrahedra. There are two shorter (1.97 Å) and two longer (2.44 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.50 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.37 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to five Li1+ atoms.
Fe2P2Cl2(O2F)3N2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Fe2P2Cl2(O2F)3 sheet oriented in the (0, 1, 0) direction. In the Fe2P2Cl2(O2F)3 sheet, there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. Both Fe–O bond lengths are 1.90 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Fe–Cl bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. Both Fe–F bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe+2.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.