Materials Data on Na5(WO3)6 by Materials Project
Na5(WO3)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent W+5.17+ sites. In the first W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with five ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with ten ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.
- 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:
- 1297250
- Report Number(s):
- mp-767014
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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