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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193105
- Report Number(s):
- mp-18439
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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