Materials Data on PaFe3 by Materials Project

PaFe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with six equivalent PaFe12 cuboctahedra, corners with twelve FePa4Fe8 cuboctahedra, edges with eighteen FePa4Fe8 cuboctahedra, faces with eight PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. There are a spread of Pa–Fe bond distances ranging from 2.67–2.88 Å. In the second Pa site, Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with six equivalent PaFe12 cuboctahedra, corners with twelve FePa4Fe8 cuboctahedra, edges with eighteen FePa4Fe8 cuboctahedra, faces with eight PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. There are a spread of Pa–Fe bond distances ranging from 2.67–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.88 Å. In the second Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.85 Å. In the third Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.88 Å. In the fifth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.86 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra.