Materials Data on Ca2HoMn4BiO12 by Materials Project

Abstract

Ca2HoMn4BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.61 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom to form distorted corner-sharing OCaMn2Bi tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Ho3+, two Mn+3.50+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Ho3+, two Mn+3.50+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.50+ atoms.