Materials Data on Na3(WO3)10 by Materials Project
Na3(WO3)10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.75 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.75 Å. There are six inequivalent W+5.70+ sites. In the first W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.94 Å. In the third W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. In the fourth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. In the sixth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.70+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two W+5.70+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.70+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.70+ atoms.
- 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:
- 1207191
- Report Number(s):
- mp-36529
- Country of Publication:
- United States
- Language:
- English
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