Materials Data on KAl9O14 by Materials Project
KAl9O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–2.99 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two AlO6 octahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.94–1.96 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.78–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three 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:
- 1350851
- Report Number(s):
- mp-1019803
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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