DOE OSTI2020
Sr15Pd5O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.48 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.49 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.05–2.08 Å. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.39 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form distorted OSr5Pd octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.