Materials Data on YVO3 by Materials Project

Abstract

YVO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Y–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.00 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms.