Materials Data on Nd2V2O7 by Materials Project
Nd2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.24 Å) and six longer (2.56 Å) Nd–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All V–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.