Materials Data on Na(Bi3O5)4 by Materials Project
Na(Bi3O5)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Na–O bond lengths are 2.44 Å. There are three inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.48 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.48 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Bi+3.25+ atoms to form distorted corner-sharing ONaBi3 tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1307180
- Report Number(s):
- mp-780705
- Country of Publication:
- United States
- Language:
- English
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