Materials Data on Na5AlO4 by Materials Project
Na5AlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing ONa5Al octahedra. The corner-sharing octahedra tilt angles range from 54–71°. In the fourth O2- site, O2- is bonded to five Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing ONa5Al octahedra. The corner-sharing octahedra tilt angles range from 55–70°.
- 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:
- 1189868
- Report Number(s):
- mp-13998
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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