Materials Data on Na14(WO3)19 by Materials Project
Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
- 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:
- 1680266
- Report Number(s):
- mp-1173848
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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