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.