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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
BaTb2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.79 Å) and eight longer (2.99 Å) Ba–O bond lengths. Tb4+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.43 Å) Tb–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.98–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Tb4+ and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
TbBaMn2O5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are four shorter (2.82 Å) and eight longer (3.21 Å) Ba–O bond lengths. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.44 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.07 Å) and four longer (2.10 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.
TbBaMn2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.69 Å. In the second Tb4+ site, Tb4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.41–2.82 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Tb4+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn3+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tb4+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb4+ and two 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