Materials Data on Ba2Cd2Sb3 by Materials Project

Abstract

Ba2Cd2Sb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with seven CdSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with five CdSb4 tetrahedra, and a faceface with one BaSb7 pentagonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.50–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with six equivalent BaSb6 octahedra, corners with seven CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent BaSb7 pentagonal bipyramids, edges with three CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Ba–Sb bond distances ranging from 3.59–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with three equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and edges with two equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.95 Å) and one longer (3.03 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, and edges with three CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cd–Sb bond distances ranging from 2.94–3.09 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to three equivalent Ba2+ and four Cd2+ atoms to form distorted edge-sharing SbBa3Cd4 pentagonal bipyramids.