Materials Data on BaCo2Sn4O11 by Materials Project

Abstract

BaCo2Sn4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, edges with four SnO6 octahedra, edges with three equivalent CoO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with ten SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Co–O bond distances ranging from 1.98–2.47 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.13 Å) Co–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are four shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms.