DOI: 10.17188/1280064
title: Materials Data on Yb11(Ce2Se11)2 by Materials Project

description: Yb11(Ce2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, and edges with four YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.78–2.99 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 octahedra, and edges with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.85–3.06 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.05 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.09 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with three YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.82 Å) and four longer (3.01 Å) Yb–Se bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.98–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.85–3.07 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the second Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with four SeYb3Ce trigonal pyramids, edges with five SeYb3Ce2 square pyramids, and edges with three SeYb3Ce trigonal pyramids. In the third Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with four SeYb3Ce2 square pyramids, corners with two SeYb3Ce2 trigonal bipyramids, corners with two equivalent SeYb3Ce trigonal pyramids, and edges with three SeYb3Ce2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with three SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with six SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, and edges with two equivalent SeYb2Ce3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 trigonal pyramids that share corners with five SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with seven SeYb3Ce trigonal pyramids, edges with two equivalent SeYb3Ce2 square pyramids, and an edgeedge with one SeYb2Ce3 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 trigonal bipyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, an edgeedge with one SeYb3Ce2 square pyramid, and edges with three SeYb3Ce2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Yb+2.91+ and three Ce3+ atoms to form distorted SeYb2Ce3 trigonal bipyramids that share corners with four SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, edges with three SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 square pyramids, corners with five SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two equivalent SeYb2Ce3 trigonal bipyramids, and edges with two equivalent SeYb4 trigonal pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Ce3+ atoms.