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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
BiMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn3+ and three equivalent Bi3+ atoms.
BiMnO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms.
BiMnO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.