Materials Data on In6Se7 by Materials Project

Abstract

In6Se7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.19–3.49 Å. In the second In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.70–2.97 Å. In the third In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.72–3.01 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.68–2.75 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.71–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.33+ atoms. In the second Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the third Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to five In+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the seventh Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids.