Materials Data on Sm31(CuSe16)3 by Materials Project

Abstract

Sm31(CuSe16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.31 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.45 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.29 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.43 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.41 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.34 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.40 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.42 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.30 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.21 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.30 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the nineteenth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.92–3.23 Å. In the twentieth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. In the twenty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the twenty-second Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.35 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.29 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.37 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the twenty-seventh Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. In the twenty-eighth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.20 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.42 Å. In the thirty-first Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.63–2.93 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.62–2.94 Å. In the third Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.67–2.85 Å. There are forty-eight inequivalent Se sites. In the first Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with four SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the second Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the third Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with six SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the fourth Se site, Se is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with four SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with two SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 42–86°. In the sixth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with seven SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and a faceface with one SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the seventh Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with eight SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with five SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm6 octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the eighth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the ninth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 16–48°. In the tenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with five SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 21–87°. In the eleventh Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–89°. In the twelfth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with four SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the thirteenth Se site, Se is bonded to five Sm atoms to form SeSm5 square pyramids that share corners with eight SeSm6 octahedra, corners with five SeSm5 square pyramids, edges with two SeSm6 octahedra, edges with six SeSm5 square pyramids, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fourteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with eight SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the fifteenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with six SeSm5Cu octahedra, corners with two SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the sixteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the seventeenth Se site, Se is bonded to six Sm atoms to form distorted SeSm6 octahedra that share corners with eight SeSm6 octahedra, corners with seven SeSm5 square pyramids, edges with three SeSm6 octahedra, edges with three SeSm5 square pyramids, faces with two SeSm6 octahedra, and faces with three