Materials Data on Sr17(Ta5S21)2 by Materials Project

Abstract

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.98–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.29 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.37 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sr–S bond distances ranging from 3.01–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.30 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.14 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.28 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.36 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.38 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–S bond distances ranging from 3.00–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sr–S bond distances ranging from 3.03–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.49 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.00–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.29 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with two SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.37–2.62 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.74 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.34–2.67 Å. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.61 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, an edgeedge with one SSr3Ta2 square pyramid, and an edgeedge with one SSr3Ta trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with three SSr3Ta trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share corners with two SSr3Ta tetrahedra, a cornercorner with one SSr4Ta trigonal bipyramid, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, a cornercorner with one SSr3Ta trigonal pyramid, an edgeedge with one SSr3Ta trigonal pyramid, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventeenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with three SSr3Ta2 square pyramids, a cornercorner with one SSr4Ta trigonal bipyramid, and corners with three SSr3Ta trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, edges with two SSr3Ta trigonal pyramids, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and edges with two SSr3Ta