DOE OSTI2020
Ca2HoMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.31–2.72 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 2.33–2.73 Å. In the third 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 2.32–2.73 Å. In the fourth 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 2.31–2.70 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.63 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.62 Å. There are eight inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ 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 1.93–1.99 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is two shorter (1.95 Å) and four longer (1.98 Å) Mn–O bond length. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the fifth Mn+3.67+ site, Mn+3.67+ 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 1.96–1.98 Å. In the sixth Mn+3.67+ site, Mn+3.67+ 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 1.93–1.98 Å. In the seventh Mn+3.67+ site, Mn+3.67+ 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 1.95–1.99 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There is two shorter (1.95 Å) and four longer (1.98 Å) Mn–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ho3+, and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ho3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Ho3+, and two Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two Mn+3.67+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.67+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two Mn+3.67+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.67+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two Mn+3.67+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two Mn+3.67+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra.