Materials Data on K4Na4NbW7O20 by Materials Project
K4Na4NbW7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.20 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.27 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.91 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.25 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.26 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.06 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.11 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.93 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.19 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.01 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.19 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.99 Å. In the sixteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.01 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the thirteenth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NbO4 tetrahedra, a cornercorner with one WO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two WO6 octahedra, and faces with two WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.69 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.87 Å) and two longer (2.04 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Nb–O bond distances ranging from 1.85–1.90 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one WO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Nb–O bond distances ranging from 1.83–1.95 Å. There are twenty-eight inequivalent W+3.86+ sites. In the first W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of W–O bond distances ranging from 2.07–2.18 Å. In the second W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of W–O bond distances ranging from 2.07–2.16 Å. In the third W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of W–O bond distances ranging from 2.04–2.24 Å. In the fourth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the fifth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, a cornercorner with one WO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of W–O bond distances ranging from 2.05–2.23 Å. In the sixth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of W–O bond distances ranging from 2.08–2.17 Å. In the seventh W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 trigonal pyramid, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 2.06–2.20 Å. In the eighth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 2.07–2.22 Å. In the ninth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 2.08–2.19 Å. In the tenth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of W–O bond distances ranging from 2.05–2.18 Å. In the eleventh W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 2.06–2.21 Å. In the twelfth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of W–O bond distances ranging from 2.06–2.22 Å. In the thirteenth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two WO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of W–O bond distances ranging from 2.05–2.22 Å. In the fourteenth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of W–O bond distances ranging from 2.06–2.16 Å. In the fifteenth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of W–O bond distances ranging from 2.06–2.25 Å. In the sixteenth W+3.86+ site, W+3.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of W–O bond distances ranging from 2.06–2.18 Å. In the seventeenth W+3.86+ site, W+3.86+ is bonded to four O2- atoms to form
- 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:
- 1475903
- Report Number(s):
- mp-1099948
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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