Materials Data on Ba14AlSb11 by Materials Project
Ba14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–4.12 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.82- atoms to form distorted BaSb6 octahedra that share corners with four BaSb6 octahedra, corners with five equivalent BaSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.76 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.82- atoms to form distorted BaSb6 pentagonal pyramids that share corners with eight BaSb6 octahedra, a cornercorner with one BaSb6 pentagonal pyramid, edges with two equivalent BaSb6 pentagonal pyramids, an edgeedge with one AlSb4 tetrahedra, faces with four BaSb6 octahedra, and a faceface with one BaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–79°. There are a spread of Ba–Sb bond distances ranging from 3.48–4.02 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb+2.82- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with six equivalent BaSb6 pentagonal pyramids, corners with two equivalent AlSb4 tetrahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ba–Sb bond distances ranging from 3.45–3.80 Å. Al3+ is bonded to four equivalent Sb+2.82- atoms to form AlSb4 tetrahedra that share corners with twelve BaSb6 octahedra and edges with four equivalent BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–47°. All Al–Sb bond lengths are 2.83 Å. There are four inequivalent Sb+2.82- sites. In the first Sb+2.82- site, Sb+2.82- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.82- atom. The Sb–Sb bond length is 3.40 Å. In the second Sb+2.82- site, Sb+2.82- is bonded in a 10-coordinate geometry to eight Ba2+ and two equivalent Sb+2.82- atoms. In the third Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to eight Ba2+ atoms. In the fourth Sb+2.82- site, Sb+2.82- is bonded in a 8-coordinate geometry to seven Ba2+ and one Al3+ atom.
- 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:
- 1263256
- Report Number(s):
- mp-530714
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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