Materials Data on Na4TiO4 by Materials Project
Na4TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, edges with five NaO5 square pyramids, and edges with two equivalent TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with five NaO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.40 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.83–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with six equivalent ONa3Ti trigonal pyramids, and edges with six ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–15°. In the second O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two equivalent ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with nine ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with four ONa5Ti octahedra, corners with two equivalent ONa3Ti trigonal pyramids, and edges with eight ONa5Ti octahedra. The corner-sharing octahedra tilt angles range from 12–27°. In the fourth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted ONa3Ti trigonal pyramids that share corners with ten ONa5Ti octahedra and an edgeedge with one ONa3Ti trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–71°.
- 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:
- 1190852
- Report Number(s):
- mp-14726
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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