Results for “Al-Ba-Sb” | Engineering Papers

DOE OSTI2020

Materials Data on Ba3AlSb3 by Materials Project

Ba3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with five equivalent BaSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent BaSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.83 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent BaSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are two shorter (2.75 Å) and two longer (2.76 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba7Al4Sb9 by Materials Project

Ba7Al4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.94 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five AlSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.89- atoms. There are one shorter (3.38 Å) and four longer (3.46 Å) Ba–Sb bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three AlSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.66–2.75 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one AlSb4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.75 Å) Al–Sb bond lengths. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the fourth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Al3+ atoms. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗