Materials Data on K4Na4Nb3(WO4)5 by Materials Project
K4Na4Nb3(WO4)5 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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.92 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 2.68–3.30 Å. In the third 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 2.68–2.98 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 2.70–3.15 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 2.61–3.00 Å. In the sixth 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 2.64–3.00 Å. In the seventh 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 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 2.53–2.94 Å. In the ninth 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 2.57–3.18 Å. In the tenth 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 2.67–3.02 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 2.69–3.30 Å. In the twelfth 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 2.67–3.24 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 2.62–3.10 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 2.60–2.99 Å. In the fifteenth 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 2.65–3.25 Å. In the sixteenth 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 2.63–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first 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 2.36–3.00 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 2.44–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.04 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 2.42–2.84 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 2.41–2.86 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 2.43–3.02 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.07 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 2.35–2.91 Å. In the ninth 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 2.40–3.02 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 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 2.37–2.81 Å. In the twelfth 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 2.43–3.00 Å. In the thirteenth 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 2.43–2.97 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 2.35–2.79 Å. In the fifteenth 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 2.41–3.02 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.07 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.88–2.01 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.04 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 NbO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Nb–O bond distances ranging from 1.91–2.00 Å. In the fifth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Nb–O bond distances ranging from 1.87–2.01 Å. In the sixth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Nb–O bond distances ranging from 1.85–1.94 Å. In the seventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.02 Å. In the eighth 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 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Nb–O bond distances ranging from 1.86–1.91 Å. In the ninth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.05 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–44°. There is two shorter (1.90 Å) and two longer (1.99 Å) Nb–O bond length. In the eleventh 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 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Nb–O bond distances ranging from 1.83–1.93 Å. In the twelfth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Nb–O bond distances ranging from 1.86–1.98 Å. There are twenty inequivalent W+3.40+ sites. In the first W+3.40+ site, W+3.40+ 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 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of W–O bond distances ranging from 2.05–2.22 Å. In the second W+3.40+ site, W+3.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of W–O bond distances ranging from 2.04–2.26 Å. In the third W+3.40+ site, W+3.40+ 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 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of W–O bond distances ranging from 2.05–2.17 Å. In the fourth W+3.40+ site, W+3.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 trigonal pyramid, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the fifth W+3.40+ site, W+3.40+ 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 4–12°. There are a spread of W–O bond distances ranging from 2.03–2.19 Å. In the sixth W+3.40+ site, W+3.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of W–O bond distances ranging from 2.05–2.29 Å. In the seventh W+3.40+ site, W+3.40+ 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 NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the eighth W+3.40+ site, W+3.40+ 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 NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of W–O bond distances ranging from 2.04–2.27 Å. In the ninth W+3.40+ site, W+3.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging
- 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:
- 1475977
- Report Number(s):
- mp-1076755
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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