Materials Data on Yb11(U2S11)2 by Materials Project

Abstract

Yb11(U2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–2.97 Å. In the second U3+ site, U3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.57–2.97 Å. There are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Yb–S bond distances ranging from 2.68–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Yb–S bond distances ranging from 2.68–2.93 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.87–3.26 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Yb–S bond distances ranging from 2.68–3.08 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Yb–S bond distances ranging from 2.60–2.92 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.66 Å) and four longer (2.86 Å) Yb–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four U3+ and one Yb+2.91+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one U3+ and four Yb+2.91+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the fourth S2- site, S2- is bonded to two equivalent U3+ and three Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb3U2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two U3+ and two equivalent Yb+2.91+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent U3+ and three Yb+2.91+ atoms. In the seventh S2- site, S2- is bonded to five Yb+2.91+ atoms to form distorted edge-sharing SYb5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one U3+ and four Yb+2.91+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U3+ and one Yb+2.91+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Yb+2.91+ atoms.