Materials Data on SrPrCuSe3 by Materials Project

Abstract

SrPrCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with six equivalent PrSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent PrSe6 octahedra, edges with two equivalent SrSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent SrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–68°. There are a spread of Sr–Se bond distances ranging from 3.17–3.37 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, corners with six equivalent SrSe7 pentagonal bipyramids, edges with two equivalent PrSe6 octahedra, edges with four equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Se bond distances ranging from 2.95–3.00 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent PrSe6 octahedra, and edges with three equivalent SrSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.47–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and one Cu1+ atom to form distorted SeSr2Pr2Cu square pyramids that share corners with ten SeSr3Pr2Cu octahedra, edges with four SeSr3Pr2Cu octahedra, edges with two equivalent SeSr2Pr2Cu square pyramids, and a faceface with one SeSr3Pr2Cu octahedra. The corner-sharing octahedra tilt angles range from 4–84°. In the second Se2- site, Se2- is bonded to three equivalent Sr2+, two equivalent Pr3+, and one Cu1+ atom to form distorted SeSr3Pr2Cu octahedra that share corners with two equivalent SeSr2Pr2Cu2 octahedra, corners with six equivalent SeSr2Pr2Cu square pyramids, edges with nine SeSr3Pr2Cu octahedra, an edgeedge with one SeSr2Pr2Cu square pyramid, and a faceface with one SeSr2Pr2Cu square pyramid. The corner-sharing octahedral tilt angles are 27°. In the third Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu1+ atoms to form distorted SeSr2Pr2Cu2 octahedra that share corners with four SeSr3Pr2Cu octahedra, corners with four equivalent SeSr2Pr2Cu square pyramids, edges with seven SeSr3Pr2Cu octahedra, and edges with three equivalent SeSr2Pr2Cu square pyramids. The corner-sharing octahedra tilt angles range from 7–27°.