Materials Data on Sm39S56 by Materials Project

Abstract

Sm39S56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.33 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.32 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.17 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.19 Å. In the fifth Sm site, Sm is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.45 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.30 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.25 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.29 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.30 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.26 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.31 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.27 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.18 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.67–3.29 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.27 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.17 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.25 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.18 Å. In the nineteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.25 Å. In the twentieth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.34 Å. In the twenty-first Sm site, Sm is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.47 Å. In the twenty-second Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.30 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.28 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.30 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.68–3.29 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.30 Å. In the twenty-seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.16 Å. In the twenty-eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.19 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.36 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.73–3.22 Å. In the thirty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.18 Å. In the thirty-second Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.27 Å. In the thirty-third Sm site, Sm is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.46 Å. In the thirty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.72–3.24 Å. In the thirty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.69–3.33 Å. In the thirty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.29 Å. In the thirty-seventh Sm site, Sm is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.47 Å. In the thirty-eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.71–3.31 Å. In the thirty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.24 Å. There are fifty-six inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the second S site, S is bonded to six Sm atoms to form distorted SSm6 octahedra that share a cornercorner with one SSm6 octahedra, corners with four SSm5 square pyramids, an edgeedge with one SSm5 trigonal bipyramid, and a faceface with one SSm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share corners with two SSm5 square pyramids, corners with three SSm5 trigonal bipyramids, an edgeedge with one SSm6 octahedra, edges with three SSm5 square pyramids, edges with two SSm5 trigonal bipyramids, and a faceface with one SSm5 square pyramid. In the fourth S site, S is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth S site, S is bonded to six Sm atoms to form distorted SSm6 octahedra that share a cornercorner with one SSm6 octahedra, a cornercorner with one SSm5 trigonal bipyramid, an edgeedge with one SSm5 square pyramid, edges with two equivalent SSm5 trigonal bipyramids, a faceface with one SSm6 octahedra, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 55°. In the sixth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the seventh S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the eighth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the tenth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the eleventh S site, S is bonded to five Sm atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twelfth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the thirteenth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share a cornercorner with one SSm6 octahedra, corners with three SSm5 square pyramids, a cornercorner with one SSm5 trigonal bipyramid, edges with three SSm5 square pyramids, an edgeedge with one SSm5 trigonal bipyramid, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 47°. In the fourteenth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share a cornercorner with one SSm6 octahedra, corners with three SSm5 square pyramids, corners with three SSm5 trigonal bipyramids, an edgeedge with one SSm5 square pyramid, edges with two SSm5 trigonal bipyramids, a faceface with one SSm6 octahedra, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 45°. In the fifteenth S site, S is bonded to five Sm atoms to form distorted SSm5 trigonal bipyramids that share corners with four SSm5 square pyramids, edges with three SSm6 octahedra, edges with two SSm5 square pyramids, and an edgeedge with one SSm5 trigonal bipyramid. In the sixteenth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the seventeenth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the eighteenth S site, S is bonded to six Sm atoms to form distorted SSm6 octahedra that share corners with two SSm5 square pyramids, a cornercorner with one SSm5 trigonal bipyramid, and a faceface with one SSm6 octahedra. In the nineteenth S site, S is bonded to five Sm atoms to form distorted SSm5 trigonal bipyramids that share a cornercorner with one SSm6 octahedra, corners with eight SSm5 square pyramids, edges with three SSm5 square pyramids, an edgeedge with one SSm5 trigonal bipyramid, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 12°. In the twentieth S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the twenty-first S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the twenty-second S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the twenty-third S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the twenty-fourth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share a cornercorner with one SSm6 octahedra, corners with three SSm5 square pyramids, a cornercorner with one SSm5 trigonal bipyramid, edges with three SSm5 square pyramids, an edgeedge with one SSm5 trigonal bipyramid, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 48°. In the twenty-fifth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share a cornercorner with one SSm6 octahedra, corners with three SSm5 square pyramids, corners with three equivalent SSm5 trigonal bipyramids, edges with three SSm5 square pyramids, and a faceface with one SSm5 square pyramid. The corner-sharing octahedral tilt angles are 45°. In the twenty-sixth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share corners with three SSm5 square pyramids, corners with three SSm5 trigonal bipyramids, an edgeedge with one SSm5 square pyramid, edges with two SSm5 trigonal bipyramids, a faceface with one SSm6 octahedra, and a faceface with one SSm5 square pyramid. In the twenty-seventh S site, S is bonded in a 6-coordinate geometry to six Sm atoms. In the twenty-eighth S site, S is bonded to five Sm atoms to form distorted SSm5 trigonal bipyramids that share a cornercorner with one SSm6 octahedra, corners with four SSm5 square pyramids, edges with two equivalent SSm6 octahedra, edges with two SSm5 square pyramids, and an edgeedge with one SSm5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. In the twenty-ninth S site, S is bonded to five Sm atoms to form distorted SSm5 square pyramids that share a cornercorner with one SSm6 octahedra, corners with thre