Materials Data on Yb11(Sm2Se11)2 by Materials Project

Abstract

Yb11(Sm2Se11)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 in a 5-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.57 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.16 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–Se bond distances ranging from 2.83–3.15 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with three equivalent YbSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Yb–Se bond distances ranging from 2.74–3.36 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent SeYb3Sm2Se octahedra and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.80 Å) and four longer (3.06 Å) Yb–Se bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.22 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 tetrahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form SeYb4 tetrahedra that share corners with four SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 83–84°. In the third Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share a cornercorner with one YbSe6 octahedra, corners with four SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with four SeYb3Sm2Se octahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–80°. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with two equivalent SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with three SeYb3Sm2Se octahedra, corners with six SeYb4 tetrahedra, and an edgeedge with one SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 22–32°. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share corners with two equivalent YbSe6 octahedra, corners with two equivalent SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with three SeYb3Sm2Se octahedra, and edges with three SeYb3Sm tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom. In the eleventh Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted corner and edge-sharing SeYb4 tetrahedra.