Materials Data on Ba2Ca2Tl2Sn3O10 by Materials Project

Abstract

Ba2Ca2Tl2Sn3O10 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Ca2Tl2Sn3O10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent SnO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.36–2.96 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.55 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.40–2.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.42 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids and corners with four equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.98–2.10 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.99–2.12 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Tl1+, and one Sn+3.33+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 16°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms.