Materials Data on Pr2InCuSe5 by Materials Project
Pr2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.33 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.04–3.32 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Cu–Se bond distances ranging from 2.41–2.61 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.92 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share corners with six SePr4Cu trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with nine SePr4Cu trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Pr3+, three equivalent Cu1+, and one In3+ atom. In the third Se2- site, Se2- is bonded to four Pr3+ and one Cu1+ atom to form distorted SePr4Cu trigonal bipyramids that share corners with four equivalent SePr4In square pyramids, corners with six SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with eleven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and edges with three SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three equivalent Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with nine SePr3In2 trigonal bipyramids, edges with three equivalent SePr4In square pyramids, and edges with six SePr3In2 trigonal bipyramids.