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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
NaMnO2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent MnO5 square pyramids, and faces with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four MnO5 square pyramids, edges with three NaO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with seven NaO6 octahedra, corners with four MnO5 square pyramids, edges with three NaO6 octahedra, edges with two equivalent MnO5 square pyramids, a faceface with one MnO6 octahedra, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with four NaO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–79°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with six NaO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–86°. There are a spread of Mn–O bond distances ranging from 1.92–2.58 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO6 octahedra, corners with four MnO5 square pyramids, edges with two equivalent MnO6 octahedra, and faces with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mn–O bond distances ranging from 1.97–2.63 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four NaO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are four shorter (1.96 Å) and one longer (2.47 Å) Mn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Na1+ and three Mn3+ atoms to form distorted corner-sharing ONa2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mn3+ 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
NaMnO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with ten MnO5 square pyramids, edges with four NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with ten NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with four MnO5 square pyramids, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn3+ 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
Na5MnO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with six equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.78–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Mn atom. In the second O site, O is bonded to five Na and one Mn atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–29°. In the third O site, O is bonded in a 6-coordinate geometry to five Na and one Mn atom.
Na9Mn15O32 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Na–O bond distances ranging from 2.15–2.20 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.33 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Na–O bond distances ranging from 2.16–2.25 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Na–O bond distances ranging from 2.17–2.22 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are three shorter (2.18 Å) and one longer (2.21 Å) Na–O bond lengths. There are seven inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (2.02 Å) Mn–O bond length. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.30 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with eight ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and two equivalent Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with nine ONa2Mn2 trigonal pyramids, and edges with three ONa2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with eight ONaMn3 tetrahedra, corners with four ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with nine ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, and edges with three ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 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