Materials Data on PrNdO2 by Materials Project

Abstract

NdPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded to six O atoms to form NdO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NdO6 octahedra, edges with four equivalent NdO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.52 Å) and four longer (2.54 Å) Nd–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent NdO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.52 Å) and two longer (2.54 Å) O–Nd bond lengths. There are two shorter (2.54 Å) and one longer (2.56 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Nd and three equivalent Pr atoms to form a mixture of edge and corner-sharing OPr3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.