Materials Data on YbPrO2 by Materials Project
YbPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.37 Å) and four longer (2.47 Å) Yb–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.47 Å) and two longer (2.57 Å) Pr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the fourth O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.