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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
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.