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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
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
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
Mn3Ni20P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted MnNi12P6 cuboctahedra that share corners with twenty-four equivalent NiMnP3 tetrahedra. All Mn–Ni bond lengths are 2.70 Å. All Mn–P bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mn and three equivalent P atoms to form NiMnP3 tetrahedra that share corners with three equivalent MnNi12P6 cuboctahedra, corners with six equivalent NiMnP3 tetrahedra, and edges with three equivalent NiMnP3 tetrahedra. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent P atoms. Both Ni–P bond lengths are 2.15 Å. P is bonded in a 8-coordinate geometry to one Mn and eight Ni atoms.
Mn3Si2Te6 is Spinel-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with three equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, edges with three equivalent MnTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.89 Å) and three longer (2.91 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Te bond lengths are 2.90 Å. Si is bonded to one Si and three equivalent Te1- atoms to form SiSiTe3 tetrahedra that share corners with nine MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 58–77°. The Si–Si bond length is 2.39 Å. All Si–Te bond lengths are 2.55 Å. Te1- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si atom.
Mn3Pd20P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to sixteen Pd atoms to form distorted MnPd16 tetrahedra that share edges with six equivalent MnPd16 tetrahedra, edges with twelve equivalent PdMnP3Pd6 tetrahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with four equivalent PdMnP3Pd6 tetrahedra. There are four shorter (2.75 Å) and twelve longer (3.31 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share edges with twenty-four equivalent PdMnP3Pd6 tetrahedra and faces with eight equivalent MnPd16 tetrahedra. All Mn–Pd bond lengths are 2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Mn, six equivalent Pd, and three equivalent P atoms to form distorted PdMnP3Pd6 tetrahedra that share corners with three equivalent PdMnP3Pd6 tetrahedra, edges with three equivalent MnPd12 cuboctahedra, edges with three equivalent MnPd16 tetrahedra, edges with three equivalent PdMnP3Pd6 tetrahedra, a faceface with one MnPd16 tetrahedra, and faces with six equivalent PdMnP3Pd6 tetrahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three Mn, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to eight Pd atoms.
Mn3(VO4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All V–O bond lengths are 1.76 Å. In the third V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All V–O bond lengths are 1.75 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.17–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four VO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.11–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Mn2+ atoms to form distorted corner-sharing OMn3V tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms.