Materials Data on Ba(SnSe)32 by Materials Project

Abstract

Ba(SnSe)32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to two equivalent Sn and seven Se atoms. Both Ba–Sn bond lengths are 3.58 Å. There are a spread of Ba–Se bond distances ranging from 3.31–3.64 Å. There are twenty inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–2.86 Å. In the second Sn site, Sn is bonded in a rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.72–3.08 Å. In the fifth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.81–3.11 Å. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Sn–Se bond lengths. In the eighth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.85 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.05 Å. In the tenth Sn site, Sn is bonded in a 4-coordinate geometry to three Se atoms. There are two shorter (2.81 Å) and one longer (2.91 Å) Sn–Se bond lengths. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the twelfth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–2.87 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.21 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba and three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.93 Å. In the fifteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. All Sn–Se bond lengths are 2.81 Å. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.91 Å. In the seventeenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the eighteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the nineteenth Sn site, Sn is bonded in a distorted octahedral geometry to six Se atoms. There are a spread of Sn–Se bond distances ranging from 2.85–3.30 Å. In the twentieth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.77 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 tetrahedra that share corners with two SeSn5 trigonal bipyramids and corners with two SeBaSn3 trigonal pyramids. In the fifth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 trigonal pyramids that share corners with three SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, and edges with two equivalent SeBaSn4 trigonal bipyramids. In the sixth Se site, Se is bonded to five Sn atoms to form distorted SeSn5 trigonal bipyramids that share corners with two equivalent SeSn4 tetrahedra, corners with two equivalent SeBaSn4 trigonal bipyramids, and corners with three SeBaSn3 trigonal pyramids. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the ninth Se site, Se is bonded in a see-saw-like geometry to one Ba and three Sn atoms. In the tenth Se site, Se is bonded to one Ba and four Sn atoms to form distorted SeBaSn4 trigonal bipyramids that share a cornercorner with one SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, a cornercorner with one SeSn4 trigonal pyramid, an edgeedge with one SeBaSn3 tetrahedra, an edgeedge with one SeBaSn4 trigonal bipyramid, and an edgeedge with one SeBaSn3 trigonal pyramid. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the twelfth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one Ba and three Sn atoms. In the fifteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the sixteenth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 tetrahedra that share corners with three SeBaSn3 trigonal pyramids and edges with two equivalent SeBaSn4 trigonal bipyramids. In the seventeenth Se site, Se is bonded in a 4-coordinate geometry to four Sn atoms. In the eighteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the nineteenth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 trigonal pyramids that share corners with two SeSn4 tetrahedra, corners with two SeSn5 trigonal bipyramids, and a cornercorner with one SeSn4 trigonal pyramid. In the twentieth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms.