Materials Data on PrLuSe3 by Materials Project

LuPrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.74 Å) and four longer (2.83 Å) Lu–Se bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing SePr2Lu2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms.