Materials Data on LiAlO2 by Materials Project
LiAlO2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.30 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (1.96 Å) and two longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (1.96 Å) and two longer (2.31 Å) Li–O bond lengths. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.90 Å) and four longer (1.95 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.89 Å) and four longer (1.96 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Al3+ atoms to form OLi2Al4 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eighth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Li bond length is 2.46 Å. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Al bond length is 1.87 Å.
- 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:
- 1206919
- Report Number(s):
- mp-34993
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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