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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb3Sb4S9 by Materials Project

Yb3Sb4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.93–3.13 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.97–3.04 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.88–3.25 Å. There are four inequivalent Sb+2.25+ sites. In the first Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–S bond distances ranging from 2.46–2.98 Å. In the second Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.82 Å. In the third Sb+2.25+ site, Sb+2.25+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the fourth Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.44 Å) and four longer (2.76 Å) Sb–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom. In the second S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the fourth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with four SYb4Sb square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, edges with five SYb4Sb square pyramids, and an edgeedge with one SYbSb3 trigonal pyramid. In the fifth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with two equivalent SYbSb4 square pyramids and edges with seven SYb4Sb square pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Sb+2.25+ atoms. In the seventh S2- site, S2- is bonded to one Yb3+ and three Sb+2.25+ atoms to form distorted SYbSb3 trigonal pyramids that share corners with two equivalent SYbSb4 square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, and an edgeedge with one SYbSb4 square pyramid. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two Yb3+ and four Sb+2.25+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SbS2)2 by Materials Project

Yb(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted edge-sharing SbS6 octahedra. There are a spread of Sb–S bond distances ranging from 2.52–3.25 Å. In the second Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.64–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SYb2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Yb2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16Sb8S45 by Materials Project

Yb16Sb8S45 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.91 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.82- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.16 Å. In the third Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.92 Å. There are three inequivalent Sb+4.25+ sites. In the first Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.17 Å. In the second Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to three S+1.82- atoms. All Sb–S bond lengths are 2.44 Å. In the third Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. There are fourteen inequivalent S+1.82- sites. In the first S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.00 Å. In the second S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the third S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fourth S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fifth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the sixth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the seventh S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the eighth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the ninth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Sb+4.25+ atoms. In the tenth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and one Sb+4.25+ atom. In the eleventh S+1.82- site, S+1.82- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Sb+4.25+ atoms. In the twelfth S+1.82- site, S+1.82- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.01 Å. In the thirteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms. In the fourteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗